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CAS 2164-17-2 1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]urea molecular structure lightbox
CAS RN: 2164-17-2

1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]urea

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3 package records3 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251008 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
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Batchno.20250327 1g In stock Shanghai Inquiry
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Batchno.20260624 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTD3773
  • Purity/Analytical Methods: >97.0%(N)
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2164-17-2 / 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

Standard CAS: 2164-17-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2164-17-2
Multi CAS
No
Molecular Formula
C10H11F3N2O
Molecular Weight
232.200000
Exact Mass
232.082347
SMILES
CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
InChIKey
RZILCCPWPBTYDO-UHFFFAOYSA-N

Physical Properties

Melting Point
325 to 328 °F (NTP, 1992) 163-164.5 °C MP: ABOUT 155 °C; NONCORROSIVE /TECHNICAL PRODUCT/
Boiling Point
approx. 280 °C @ 760 mm Hg
Density
1.39 g/cu cm (20 °C)
Physical Description
Fluometuron appears as white crystals or powder. Melting point 163-164 °C. Readily soluble in organic solvents. Used for pre- and post-emergence weed control in cotton. White odorless solid; [HSDB] Colorless crystalline solid
Appearance
White crystals Colorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.15
TPSA
32.34

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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