1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene

C23H31F3O — CID 59938802

IUPAC1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene
SMILESCc1ccc(CCC2CCC(OC(F)(F)C3=C(F)CC(C)CC3)CC2)cc1
InChIInChI=1S/C23H31F3O/c1-16-3-6-18(7-4-16)8-9-19-10-12-20(13-11-19)27-23(25,26)21-14-5-17(2)15-22(21)24/h3-4,6-7,17,19-20H,5,8-15H2,1-2H3
InChIKeyNEYSUMFBLLEIGQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP7.14
Rot. Bonds6

About 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene

1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene (PubChem CID 59938802) has the molecular formula C23H31F3O and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene
PubChem CID59938802
Molecular FormulaC23H31F3O
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene
SMILESCc1ccc(CCC2CCC(OC(F)(F)C3=C(F)CC(C)CC3)CC2)cc1
InChIInChI=1S/C23H31F3O/c1-16-3-6-18(7-4-16)8-9-19-10-12-20(13-11-19)27-23(25,26)21-14-5-17(2)15-22(21)24/h3-4,6-7,17,19-20H,5,8-15H2,1-2H3
InChIKeyNEYSUMFBLLEIGQ-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene?
The IUPAC name of 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene (CID 59938802) is 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene is Cc1ccc(CCC2CCC(OC(F)(F)C3=C(F)CC(C)CC3)CC2)cc1.
What is the InChIKey of 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene?
The InChIKey is NEYSUMFBLLEIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O/c1-16-3-6-18(7-4-16)8-9-19-10-12-20(13-11-19)27-23(25,26)21-14-5-17(2)15-22(21)24/h3-4,6-7,17,19-20H,5,8-15H2,1-2H3.
What are the key properties of 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene?
1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene has a molecular weight of 380.49 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[difluoro-(2-fluoro-4-methylcyclohexen-1-yl)methoxy]cyclohexyl]ethyl]-4-methylbenzene is sourced from PubChem (CID 59938802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).