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

C23H32ClFO — CID 89021617

IUPAC2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
SMILESCCCC1CCC(C2CCC(c3ccc(C4CO4)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C23H32ClFO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(21-14-26-21)23(25)22(19)24/h12-13,15-18,21H,2-11,14H2,1H3
InChIKeyRMTQKPWVOABEJF-UHFFFAOYSA-N
MW378.96 g/mol
LogP7.43
Rot. Bonds5

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

2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane (PubChem CID 89021617) has the molecular formula C23H32ClFO and a molecular weight of 378.96 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
PubChem CID89021617
Molecular FormulaC23H32ClFO
Molecular Weight378.96 g/mol
Exact Mass378.21
IUPAC Name2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
SMILESCCCC1CCC(C2CCC(c3ccc(C4CO4)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C23H32ClFO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(21-14-26-21)23(25)22(19)24/h12-13,15-18,21H,2-11,14H2,1H3
InChIKeyRMTQKPWVOABEJF-UHFFFAOYSA-N
XLogP7.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.96
LogP ≤ 57.43
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-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
CID 89046705
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
CID 89046620
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane
CID 89046722
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
4-fluoro-1-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139880265
2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane
CID 89181500
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane?
The IUPAC name of 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane (CID 89021617) is 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane is CCCC1CCC(C2CCC(c3ccc(C4CO4)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane?
The InChIKey is RMTQKPWVOABEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(21-14-26-21)23(25)22(19)24/h12-13,15-18,21H,2-11,14H2,1H3.
What are the key properties of 2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane?
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane has a molecular weight of 378.96 g/mol, XLogP of 7.43, 5 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-propylcyclohexyl)cyclohexyl]phenyl]oxirane is sourced from PubChem (CID 89021617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).