1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene

C21H21F3O — CID 88997617

IUPAC1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
SMILESC=Cc1ccc(C2CCC(c3ccc(OC)c(F)c3F)CC2)cc1F
InChIInChI=1S/C21H21F3O/c1-3-13-4-9-16(12-18(13)22)14-5-7-15(8-6-14)17-10-11-19(25-2)21(24)20(17)23/h3-4,9-12,14-15H,1,5-8H2,2H3
InChIKeyNRENWQBENINWQS-UHFFFAOYSA-N
MW346.39 g/mol
LogP6.20
Rot. Bonds4

About 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene

1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 88997617) has the molecular formula C21H21F3O and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
PubChem CID88997617
Molecular FormulaC21H21F3O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
SMILESC=Cc1ccc(C2CCC(c3ccc(OC)c(F)c3F)CC2)cc1F
InChIInChI=1S/C21H21F3O/c1-3-13-4-9-16(12-18(13)22)14-5-7-15(8-6-14)17-10-11-19(25-2)21(24)20(17)23/h3-4,9-12,14-15H,1,5-8H2,2H3
InChIKeyNRENWQBENINWQS-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-(3-fluoro-4-prop-1-enylphenyl)cyclohexyl]benzene
CID 76658371
1-[4-[(4-ethenyl-3-fluorophenoxy)methyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141008
1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
CID 20783056
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
2,3-difluoro-1-methoxy-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]benzene
CID 20783054
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2,3-difluoro-1-methoxy-4-[4-(2-methoxyethenyl)cyclohexyl]benzene
CID 141349611
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
1-ethenyl-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 90893098
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene (CID 88997617) is 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene is C=Cc1ccc(C2CCC(c3ccc(OC)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is NRENWQBENINWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O/c1-3-13-4-9-16(12-18(13)22)14-5-7-15(8-6-14)17-10-11-19(25-2)21(24)20(17)23/h3-4,9-12,14-15H,1,5-8H2,2H3.
What are the key properties of 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 346.39 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 88997617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).