3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride

C9H6BrCl2FO — CID 156859298

IUPAC3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride
SMILESO=C(Cl)CCc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C9H6BrCl2FO/c10-6-4-8(13)7(11)3-5(6)1-2-9(12)14/h3-4H,1-2H2
InChIKeyBYKMLQZWMOOUOF-UHFFFAOYSA-N
MW299.95 g/mol
LogP3.94
Rot. Bonds3

About 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride

3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride (PubChem CID 156859298) has the molecular formula C9H6BrCl2FO and a molecular weight of 299.95 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride
PubChem CID156859298
Molecular FormulaC9H6BrCl2FO
Molecular Weight299.95 g/mol
Exact Mass297.90
IUPAC Name3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride
SMILESO=C(Cl)CCc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C9H6BrCl2FO/c10-6-4-8(13)7(11)3-5(6)1-2-9(12)14/h3-4H,1-2H2
InChIKeyBYKMLQZWMOOUOF-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.95
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-5-chloro-4-fluorophenyl)propanoic acid
CID 156859397
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
1-bromo-4-chloro-2-(cyclopropylmethyl)-5-fluorobenzene
CID 165123105
2-(2-bromo-4,5-difluorophenyl)ethanamine;hydrochloride
CID 170912586
2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
CID 171019929
2-(2-amino-4-chloro-5-fluorophenyl)acetic acid
CID 19763734
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2,4-dichloro-5-fluorobenzamide
CID 27447242
4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride
CID 176956166

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride?
The IUPAC name of 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride (CID 156859298) is 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride.
What is the SMILES notation for 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride?
The canonical SMILES for 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride is O=C(Cl)CCc1cc(Cl)c(F)cc1Br.
What is the InChIKey of 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride?
The InChIKey is BYKMLQZWMOOUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2FO/c10-6-4-8(13)7(11)3-5(6)1-2-9(12)14/h3-4H,1-2H2.
What are the key properties of 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride?
3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride has a molecular weight of 299.95 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride is sourced from PubChem (CID 156859298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).