3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene

C24H34ClF — CID 76607008

IUPAC3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCC=CC1CCC(CCC2CCC(c3ccc(C)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C24H34ClF/c1-3-4-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-5-17(2)24(26)23(22)25/h3-5,16,18-21H,6-15H2,1-2H3
InChIKeyKYWDZGLARSATTF-UHFFFAOYSA-N
MW376.99 g/mol
LogP8.22
Rot. Bonds5

About 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene

3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 76607008) has the molecular formula C24H34ClF and a molecular weight of 376.99 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID76607008
Molecular FormulaC24H34ClF
Molecular Weight376.99 g/mol
Exact Mass376.23
IUPAC Name3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCC=CC1CCC(CCC2CCC(c3ccc(C)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C24H34ClF/c1-3-4-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-5-17(2)24(26)23(22)25/h3-5,16,18-21H,6-15H2,1-2H3
InChIKeyKYWDZGLARSATTF-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.99
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
CID 89046705
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene
CID 72563900
2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
CID 89046706
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 67730829
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
1-[4-(3-fluoropropyl)cyclohexyl]-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 67676134

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene (CID 76607008) is 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene is CC=CC1CCC(CCC2CCC(c3ccc(C)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is KYWDZGLARSATTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClF/c1-3-4-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-5-17(2)24(26)23(22)25/h3-5,16,18-21H,6-15H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene?
3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 376.99 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 76607008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).