4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid

C12H14ClFN2O3 — CID 43438601

IUPAC4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN2O3/c1-16(6-2-3-11(17)18)12(19)15-10-7-8(13)4-5-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyRZBKCZXXHUNVHS-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.81
Rot. Bonds5

About 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid

4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 43438601) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
PubChem CID43438601
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN2O3/c1-16(6-2-3-11(17)18)12(19)15-10-7-8(13)4-5-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyRZBKCZXXHUNVHS-UHFFFAOYSA-N
XLogP2.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
3-(5-chloro-2-fluorophenyl)-1,1-dimethylurea
CID 112684763
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
2-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid (CID 43438601) is 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is RZBKCZXXHUNVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-16(6-2-3-11(17)18)12(19)15-10-7-8(13)4-5-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid?
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43438601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).