2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane

C21H22ClFO — CID 89145667

IUPAC2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
SMILESCC1CCC(c2ccc(-c3ccc(C4CO4)c(F)c3Cl)cc2)CC1
InChIInChI=1S/C21H22ClFO/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-18(19-12-24-19)21(23)20(17)22/h6-11,13-14,19H,2-5,12H2,1H3
InChIKeyOJXVALBWGLHYHQ-UHFFFAOYSA-N
MW344.86 g/mol
LogP6.51
Rot. Bonds3

About 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane

2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane (PubChem CID 89145667) has the molecular formula C21H22ClFO and a molecular weight of 344.86 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
PubChem CID89145667
Molecular FormulaC21H22ClFO
Molecular Weight344.86 g/mol
Exact Mass344.13
IUPAC Name2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
SMILESCC1CCC(c2ccc(-c3ccc(C4CO4)c(F)c3Cl)cc2)CC1
InChIInChI=1S/C21H22ClFO/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-18(19-12-24-19)21(23)20(17)22/h6-11,13-14,19H,2-5,12H2,1H3
InChIKeyOJXVALBWGLHYHQ-UHFFFAOYSA-N
XLogP6.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.86
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
CID 89145644
2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
CID 89046706
3-chloro-2-fluoro-1-(4-methylcyclohexyl)-4-phenylbenzene;rubidium(1+)
CID 58058767
3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen
CID 158037623
2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
1-(4-cyclohexylphenyl)-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 126693080
2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane
CID 89046701
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-prop-2-enylphenyl)benzene
CID 59791157
1,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]-2-(trifluoromethyl)benzene
CID 155471466
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol;2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]phenol;bis(yttrium)
CID 159036951
2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
CID 89077064
2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88861166

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane?
The IUPAC name of 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane (CID 89145667) is 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane is CC1CCC(c2ccc(-c3ccc(C4CO4)c(F)c3Cl)cc2)CC1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane?
The InChIKey is OJXVALBWGLHYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFO/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-18(19-12-24-19)21(23)20(17)22/h6-11,13-14,19H,2-5,12H2,1H3.
What are the key properties of 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane?
2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane has a molecular weight of 344.86 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane is sourced from PubChem (CID 89145667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).