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CAS 1374975-29-7 2,3-Difluoro-1-methyl-4-(trans-4-propylcyclohexyl)benzene molecular structure lightbox
CAS RN: 1374975-29-7

2,3-Difluoro-1-methyl-4-(trans-4-propylcyclohexyl)benzene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND905384
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1374975-29-7 / 2,3-difluoro-1-methyl-4-(4-propylcyclohexyl)benzene

Standard CAS: 1374975-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374975-29-7
Multi CAS
No
Molecular Formula
C16H22F2
Molecular Weight
252.340000
Exact Mass
252.168957
SMILES
CCCC1CCC(CC1)C2=C(C(=C(C=C2)C)F)F
InChI
InChI=1S/C16H22F2/c1-3-4-12-6-8-13(9-7-12)14-10-5-11(2)15(17)16(14)18/h5,10,12-13H,3-4,6-9H2,1-2H3
InChIKey
ZKYCUINHLSGSEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
70.7
TPSA
0.0000

LogP / Solubility

WLOGP
5.35
MLOGP
4.71
XLogP3
6.4
Consensus LogP
5.49
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

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

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