4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene

C17H22BrF — CID 58687490

IUPAC4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene
SMILESCCCCCC1CC=C(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H22BrF/c1-2-3-4-5-13-6-8-14(9-7-13)16-11-10-15(18)12-17(16)19/h8,10-13H,2-7,9H2,1H3
InChIKeyKWDPNPVCQGEUKZ-UHFFFAOYSA-N
MW325.26 g/mol
LogP6.35
Rot. Bonds5

About 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene

4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene (PubChem CID 58687490) has the molecular formula C17H22BrF and a molecular weight of 325.26 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene
PubChem CID58687490
Molecular FormulaC17H22BrF
Molecular Weight325.26 g/mol
Exact Mass324.09
IUPAC Name4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene
SMILESCCCCCC1CC=C(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H22BrF/c1-2-3-4-5-13-6-8-14(9-7-13)16-11-10-15(18)12-17(16)19/h8,10-13H,2-7,9H2,1H3
InChIKeyKWDPNPVCQGEUKZ-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.26
LogP ≤ 56.35
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

1,2-difluoro-3-(4-pentylcyclohexen-1-yl)benzene
CID 14495643
1,2-difluoro-3-(4-nonylcyclohexen-1-yl)benzene
CID 19108157
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731413
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
CID 59256977
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819
(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine
CID 71006132

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene (CID 58687490) is 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene is CCCCCC1CC=C(c2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene?
The InChIKey is KWDPNPVCQGEUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF/c1-2-3-4-5-13-6-8-14(9-7-13)16-11-10-15(18)12-17(16)19/h8,10-13H,2-7,9H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene?
4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene has a molecular weight of 325.26 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene is sourced from PubChem (CID 58687490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).