2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid

C12H14BrFN2O3 — CID 65437389

IUPAC2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O3/c1-2-5-16(7-11(17)18)12(19)15-8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyHRIITCDBSDTSTI-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.92
Rot. Bonds5

About 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid

2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid (PubChem CID 65437389) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid
PubChem CID65437389
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O3/c1-2-5-16(7-11(17)18)12(19)15-8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyHRIITCDBSDTSTI-UHFFFAOYSA-N
XLogP2.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
CID 65435226
2-[(2,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 61195377
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 83087251
2-[(4-fluoro-3-methylphenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79271553
2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263446
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 63645091
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid (CID 65437389) is 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid?
The InChIKey is HRIITCDBSDTSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-2-5-16(7-11(17)18)12(19)15-8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid?
2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid has a molecular weight of 333.16 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid is sourced from PubChem (CID 65437389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).