1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene

C21H30ClF — CID 59257379

IUPAC1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
SMILESCCCCCC1CC=C(c2ccc(CCCC)c(F)c2Cl)CC1
InChIInChI=1S/C21H30ClF/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)21(23)20(19)22/h12,14-16H,3-11,13H2,1-2H3
InChIKeyKYRFCNMLACLJRR-UHFFFAOYSA-N
MW336.92 g/mol
LogP7.59
Rot. Bonds8

About 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene

1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene (PubChem CID 59257379) has the molecular formula C21H30ClF and a molecular weight of 336.92 g/mol. Its IUPAC name is 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
PubChem CID59257379
Molecular FormulaC21H30ClF
Molecular Weight336.92 g/mol
Exact Mass336.20
IUPAC Name1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
SMILESCCCCCC1CC=C(c2ccc(CCCC)c(F)c2Cl)CC1
InChIInChI=1S/C21H30ClF/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)21(23)20(19)22/h12,14-16H,3-11,13H2,1-2H3
InChIKeyKYRFCNMLACLJRR-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.92
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 59257425
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
2-chloro-1-[4-(4-ethylcyclohexen-1-yl)phenyl]-3-fluoro-4-propylbenzene
CID 59257271
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
CID 59256977

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene?
The IUPAC name of 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene (CID 59257379) is 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene.
What is the SMILES notation for 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene?
The canonical SMILES for 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene is CCCCCC1CC=C(c2ccc(CCCC)c(F)c2Cl)CC1.
What is the InChIKey of 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene?
The InChIKey is KYRFCNMLACLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)21(23)20(19)22/h12,14-16H,3-11,13H2,1-2H3.
What are the key properties of 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene?
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene has a molecular weight of 336.92 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene is sourced from PubChem (CID 59257379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).