2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid

C16H13BrClFO2 — CID 114851068

IUPAC2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Cc1ccc(Cl)cc1F
InChIInChI=1S/C16H13BrClFO2/c17-13-4-1-10(2-5-13)7-12(16(20)21)8-11-3-6-14(18)9-15(11)19/h1-6,9,12H,7-8H2,(H,20,21)
InChIKeyLNVLFWOFXLMXNW-UHFFFAOYSA-N
MW371.63 g/mol
LogP4.73
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid

2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid (PubChem CID 114851068) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
PubChem CID114851068
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Cc1ccc(Cl)cc1F
InChIInChI=1S/C16H13BrClFO2/c17-13-4-1-10(2-5-13)7-12(16(20)21)8-11-3-6-14(18)9-15(11)19/h1-6,9,12H,7-8H2,(H,20,21)
InChIKeyLNVLFWOFXLMXNW-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 102856630
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
3-(4-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 131151024
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid (CID 114851068) is 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid?
The InChIKey is LNVLFWOFXLMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c17-13-4-1-10(2-5-13)7-12(16(20)21)8-11-3-6-14(18)9-15(11)19/h1-6,9,12H,7-8H2,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid?
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid has a molecular weight of 371.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 114851068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).