4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene

C27H29F3 — CID 143909059

IUPAC4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(CCc2ccc(C3=CC=C(C4CCCCC4)C(F)C3F)cc2)cc1F
InChIInChI=1S/C27H29F3/c1-18-7-8-20(17-25(18)28)10-9-19-11-13-22(14-12-19)24-16-15-23(26(29)27(24)30)21-5-3-2-4-6-21/h7-8,11-17,21,26-27H,2-6,9-10H2,1H3
InChIKeyAYHRGMRJMOJHPW-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.50
Rot. Bonds5

About 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene

4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene (PubChem CID 143909059) has the molecular formula C27H29F3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene
PubChem CID143909059
Molecular FormulaC27H29F3
Molecular Weight410.52 g/mol
Exact Mass410.22
IUPAC Name4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(CCc2ccc(C3=CC=C(C4CCCCC4)C(F)C3F)cc2)cc1F
InChIInChI=1S/C27H29F3/c1-18-7-8-20(17-25(18)28)10-9-19-11-13-22(14-12-19)24-16-15-23(26(29)27(24)30)21-5-3-2-4-6-21/h7-8,11-17,21,26-27H,2-6,9-10H2,1H3
InChIKeyAYHRGMRJMOJHPW-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-fluoro-1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]benzene
CID 20599389
2-fluoro-4-(2-iodoethyl)-1-methylbenzene
CID 90129406
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
(1R)-1-cycloheptyl-N-[(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 81391098
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane
CID 90733445
2-cyclopentyl-4-(3-fluoro-4-methylphenyl)-1,3-thiazol-5-amine
CID 63645196
3-cyclohexyl-1,2-difluoro-4-methylbenzene
CID 131994497
2-fluoro-1-methyl-4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]benzene
CID 139334272
5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane
CID 143772539
7-[(4-cyclohexyl-3-methylphenyl)methyl]-4-(4-propylphenyl)-3aH-indene
CID 58046183
3-(4-cyclohexyl-3-fluorophenyl)propan-1-ol
CID 117345509

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene (CID 143909059) is 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene is Cc1ccc(CCc2ccc(C3=CC=C(C4CCCCC4)C(F)C3F)cc2)cc1F.
What is the InChIKey of 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
The InChIKey is AYHRGMRJMOJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3/c1-18-7-8-20(17-25(18)28)10-9-19-11-13-22(14-12-19)24-16-15-23(26(29)27(24)30)21-5-3-2-4-6-21/h7-8,11-17,21,26-27H,2-6,9-10H2,1H3.
What are the key properties of 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene has a molecular weight of 410.52 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-cyclohexyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]ethyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 143909059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).