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CAS 175205-51-3 1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2,5-DIMETHYL-1H-PYRROLE molecular structure lightbox
CAS RN: 175205-51-3

1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2,5-DIMETHYL-1H-PYRROLE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 1g In stock Tianjin, Chengdu Inquiry
Batchno.20250602 25g In stock Shenzhen, Chengdu Inquiry
Batchno.20260224 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS175205-51-3
  • Purity/Analytical Methods: >99.0%
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175205-51-3 / 1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrole

Standard CAS: 175205-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175205-51-3
Multi CAS
No
Molecular Formula
C14H11F6N
Molecular Weight
307.230000
Exact Mass
307.079568
SMILES
CC1=CC=C(N1C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C
InChI
InChI=1S/C14H11F6N/c1-8-3-4-9(2)21(8)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h3-7H,1-2H3
InChIKey
KUDHKDYSHKOCTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
65.25
TPSA
4.93

LogP / Solubility

WLOGP
5.13
MLOGP
4.53
XLogP3
4.9
Consensus LogP
4.85
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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