1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene

C25H36ClF — CID 19094990

IUPAC1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCCC/C=C/C1CCC(CCC2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H36ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h4-5,16-22H,2-3,6-15H2,1H3/b5-4+
InChIKeyJCUMQBZMYYNQMI-SNAWJCMRSA-N
MW391.01 g/mol
LogP8.70
Rot. Bonds7

About 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene

1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene (PubChem CID 19094990) has the molecular formula C25H36ClF and a molecular weight of 391.01 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
PubChem CID19094990
Molecular FormulaC25H36ClF
Molecular Weight391.01 g/mol
Exact Mass390.25
IUPAC Name1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCCC/C=C/C1CCC(CCC2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H36ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h4-5,16-22H,2-3,6-15H2,1H3/b5-4+
InChIKeyJCUMQBZMYYNQMI-SNAWJCMRSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.01
LogP ≤ 58.70
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

1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045322
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-chloro-4-[4-[3-(4-ethylcyclohexyl)propyl]cyclohexyl]-2-fluorobenzene
CID 139725228
2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
CID 139629318
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene (CID 19094990) is 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene is CCC/C=C/C1CCC(CCC2CCC(c3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The InChIKey is JCUMQBZMYYNQMI-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H36ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h4-5,16-22H,2-3,6-15H2,1H3/b5-4+.
What are the key properties of 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene has a molecular weight of 391.01 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 19094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).