2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid

C16H13BrClFO2 — CID 60793370

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)Cc1ccc(F)cc1Br
InChIInChI=1S/C16H13BrClFO2/c17-15-9-14(19)5-4-11(15)8-12(16(20)21)6-10-2-1-3-13(18)7-10/h1-5,7,9,12H,6,8H2,(H,20,21)
InChIKeyYAHUNTWCZHTYJO-UHFFFAOYSA-N
MW371.63 g/mol
LogP4.73
Rot. Bonds5

About 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid

2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid (PubChem CID 60793370) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
PubChem CID60793370
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)Cc1ccc(F)cc1Br
InChIInChI=1S/C16H13BrClFO2/c17-15-9-14(19)5-4-11(15)8-12(16(20)21)6-10-2-1-3-13(18)7-10/h1-5,7,9,12H,6,8H2,(H,20,21)
InChIKeyYAHUNTWCZHTYJO-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-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
N-(2-bromo-4-fluorophenyl)-2-(3-chlorophenyl)acetamide
CID 62503410
(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
CID 156884247
2-bromo-N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
CID 9209881
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60793081
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid (CID 60793370) is 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid is O=C(O)C(Cc1cccc(Cl)c1)Cc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid?
The InChIKey is YAHUNTWCZHTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c17-15-9-14(19)5-4-11(15)8-12(16(20)21)6-10-2-1-3-13(18)7-10/h1-5,7,9,12H,6,8H2,(H,20,21).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid?
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)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-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 60793370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).