1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid

C20H24BrFO2 — CID 174803768

IUPAC1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.CCCCCBr
InChIInChI=1S/C15H13FO2.C5H11Br/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-2-3-4-5-6/h2-10H,1H3,(H,17,18);2-5H2,1H3
InChIKeyUZLUPOMHRBPSET-UHFFFAOYSA-N
MW395.31 g/mol
LogP6.25
Rot. Bonds6

About 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid

1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid (PubChem CID 174803768) has the molecular formula C20H24BrFO2 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
PubChem CID174803768
Molecular FormulaC20H24BrFO2
Molecular Weight395.31 g/mol
Exact Mass394.09
IUPAC Name1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.CCCCCBr
InChIInChI=1S/C15H13FO2.C5H11Br/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-2-3-4-5-6/h2-10H,1H3,(H,17,18);2-5H2,1H3
InChIKeyUZLUPOMHRBPSET-UHFFFAOYSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
CID 160716259
[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
CID 95242609
[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
CID 139790255
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid
CID 176915568
2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 19765938
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566

Frequently Asked Questions

What is the IUPAC name of 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The IUPAC name of 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid (CID 174803768) is 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid.
What is the SMILES notation for 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The canonical SMILES for 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid is CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.CCCCCBr.
What is the InChIKey of 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The InChIKey is UZLUPOMHRBPSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2.C5H11Br/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-2-3-4-5-6/h2-10H,1H3,(H,17,18);2-5H2,1H3.
What are the key properties of 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid?
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid has a molecular weight of 395.31 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid is sourced from PubChem (CID 174803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).