4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene

C22H30ClF — CID 139724795

IUPAC4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30ClF/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h2,13-19H,1,3-12H2
InChIKeyLSPMTCQQHHHSIR-UHFFFAOYSA-N
MW348.93 g/mol
LogP7.53
Rot. Bonds5

About 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene

4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene (PubChem CID 139724795) has the molecular formula C22H30ClF and a molecular weight of 348.93 g/mol. Its IUPAC name is 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
PubChem CID139724795
Molecular FormulaC22H30ClF
Molecular Weight348.93 g/mol
Exact Mass348.20
IUPAC Name4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30ClF/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h2,13-19H,1,3-12H2
InChIKeyLSPMTCQQHHHSIR-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.93
LogP ≤ 57.53
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

5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
CID 139724798
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
2-but-3-enyl-6-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867610
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384203
1-chloro-4-[4-[3-(4-ethylcyclohexyl)propyl]cyclohexyl]-2-fluorobenzene
CID 139725228
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene?
The IUPAC name of 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene (CID 139724795) is 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene.
What is the SMILES notation for 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene?
The canonical SMILES for 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene is C=CCCC1CCC(C2CCC(c3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene?
The InChIKey is LSPMTCQQHHHSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h2,13-19H,1,3-12H2.
What are the key properties of 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene?
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene has a molecular weight of 348.93 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene is sourced from PubChem (CID 139724795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).