2-bromo-3-fluoro-1-pentyl-4-phenylbenzene

C17H18BrF — CID 23127891

IUPAC2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
SMILESCCCCCc1ccc(-c2ccccc2)c(F)c1Br
InChIInChI=1S/C17H18BrF/c1-2-3-5-10-14-11-12-15(17(19)16(14)18)13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
InChIKeyWIPPDJWAZDFYJO-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.99
Rot. Bonds5

About 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene

2-bromo-3-fluoro-1-pentyl-4-phenylbenzene (PubChem CID 23127891) has the molecular formula C17H18BrF and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene.

Molecular Properties

Compound Name2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
PubChem CID23127891
Molecular FormulaC17H18BrF
Molecular Weight321.23 g/mol
Exact Mass320.06
IUPAC Name2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
SMILESCCCCCc1ccc(-c2ccccc2)c(F)c1Br
InChIInChI=1S/C17H18BrF/c1-2-3-5-10-14-11-12-15(17(19)16(14)18)13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
InChIKeyWIPPDJWAZDFYJO-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.99
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-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
gold;1-pentyl-2-phenylbenzene
CID 174945702
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene
CID 19107988
4-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
1-hexyl-2,3-diphenylbenzene
CID 54065322
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene?
The IUPAC name of 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene (CID 23127891) is 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene.
What is the SMILES notation for 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene?
The canonical SMILES for 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene is CCCCCc1ccc(-c2ccccc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene?
The InChIKey is WIPPDJWAZDFYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF/c1-2-3-5-10-14-11-12-15(17(19)16(14)18)13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3.
What are the key properties of 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene?
2-bromo-3-fluoro-1-pentyl-4-phenylbenzene has a molecular weight of 321.23 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-1-pentyl-4-phenylbenzene is sourced from PubChem (CID 23127891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).