2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid

C13H15BrFNO3 — CID 107948998

IUPAC2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cccc(Br)c1F)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-2-3-7-10(13(18)19)16-12(17)8-5-4-6-9(14)11(8)15/h4-6,10H,2-3,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyMFWCILCZKPNTHW-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.96
Rot. Bonds6

About 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid

2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid (PubChem CID 107948998) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
PubChem CID107948998
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cccc(Br)c1F)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-2-3-7-10(13(18)19)16-12(17)8-5-4-6-9(14)11(8)15/h4-6,10H,2-3,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyMFWCILCZKPNTHW-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065
2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107949455
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
(2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]hexanoic acid
CID 114037268
N-(1-aminopentan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956167
2-(3-bromo-2-methylanilino)hexanoic acid
CID 107636470
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid?
The IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid (CID 107948998) is 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid?
The canonical SMILES for 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid is CCCCC(NC(=O)c1cccc(Br)c1F)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid?
The InChIKey is MFWCILCZKPNTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-2-3-7-10(13(18)19)16-12(17)8-5-4-6-9(14)11(8)15/h4-6,10H,2-3,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid?
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 107948998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).