1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene

C21H28F2 — CID 76631767

IUPAC1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
SMILESCC=CCCC1CC=C(c2ccc(CCCC)c(F)c2F)CC1
InChIInChI=1S/C21H28F2/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)20(22)21(19)23/h3,5,12,14-16H,4,6-11,13H2,1-2H3
InChIKeyHVUTVGHUXRTRCY-UHFFFAOYSA-N
MW318.45 g/mol
LogP6.85
Rot. Bonds7

About 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene

1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene (PubChem CID 76631767) has the molecular formula C21H28F2 and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
PubChem CID76631767
Molecular FormulaC21H28F2
Molecular Weight318.45 g/mol
Exact Mass318.22
IUPAC Name1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
SMILESCC=CCCC1CC=C(c2ccc(CCCC)c(F)c2F)CC1
InChIInChI=1S/C21H28F2/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)20(22)21(19)23/h3,5,12,14-16H,4,6-11,13H2,1-2H3
InChIKeyHVUTVGHUXRTRCY-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 59257425
1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67732093
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
1-[4-[4-(4-butylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-3-enylbenzene
CID 77343763
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
1-[4-(4-butylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 77417237
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene (CID 76631767) is 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene is CC=CCCC1CC=C(c2ccc(CCCC)c(F)c2F)CC1.
What is the InChIKey of 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene?
The InChIKey is HVUTVGHUXRTRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)20(22)21(19)23/h3,5,12,14-16H,4,6-11,13H2,1-2H3.
What are the key properties of 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene?
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene has a molecular weight of 318.45 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene is sourced from PubChem (CID 76631767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).