4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid

C17H15BrFNO4 — CID 166333803

IUPAC4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid
SMILESCC(O)(C(=O)NCc1ccc(C(=O)O)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H15BrFNO4/c1-17(24,12-6-7-14(19)13(18)8-12)16(23)20-9-10-2-4-11(5-3-10)15(21)22/h2-8,24H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyAUFZSJNTKSLSMN-UHFFFAOYSA-N
MW396.21 g/mol
LogP2.81
Rot. Bonds5

About 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid

4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid (PubChem CID 166333803) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid
PubChem CID166333803
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid
SMILESCC(O)(C(=O)NCc1ccc(C(=O)O)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H15BrFNO4/c1-17(24,12-6-7-14(19)13(18)8-12)16(23)20-9-10-2-4-11(5-3-10)15(21)22/h2-8,24H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyAUFZSJNTKSLSMN-UHFFFAOYSA-N
XLogP2.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913529
4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119165621
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 103706462
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
(3-bromo-4-fluorophenyl)methylurea
CID 131036089
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-bromo-4-fluorobenzoyl bromide
CID 3018761
N-[(4-bromophenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 104936890
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 79737032
2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
CID 55211983

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid (CID 166333803) is 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid is CC(O)(C(=O)NCc1ccc(C(=O)O)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid?
The InChIKey is AUFZSJNTKSLSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-17(24,12-6-7-14(19)13(18)8-12)16(23)20-9-10-2-4-11(5-3-10)15(21)22/h2-8,24H,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid?
4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid has a molecular weight of 396.21 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-bromo-4-fluorophenyl)-2-hydroxypropanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166333803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).