4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid

C12H13ClF2N2O3 — CID 83087788

IUPAC4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H13ClF2N2O3/c1-17(4-2-3-10(18)19)12(20)16-11-8(13)5-7(14)6-9(11)15/h5-6H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyNRURIYKVLIOBOY-UHFFFAOYSA-N
MW306.70 g/mol
LogP2.95
Rot. Bonds5

About 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid

4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 83087788) has the molecular formula C12H13ClF2N2O3 and a molecular weight of 306.70 g/mol. Its IUPAC name is 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
PubChem CID83087788
Molecular FormulaC12H13ClF2N2O3
Molecular Weight306.70 g/mol
Exact Mass306.06
IUPAC Name4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H13ClF2N2O3/c1-17(4-2-3-10(18)19)12(20)16-11-8(13)5-7(14)6-9(11)15/h5-6H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyNRURIYKVLIOBOY-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 83087251
6-(2-chloro-4,6-difluoroanilino)hexanoic acid
CID 83082133
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]acetic acid
CID 83087152
N-(2-chloro-4,6-difluorophenyl)-4-oxopentanamide
CID 83088283
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 83074600
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid (CID 83087788) is 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is NRURIYKVLIOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O3/c1-17(4-2-3-10(18)19)12(20)16-11-8(13)5-7(14)6-9(11)15/h5-6H,2-4H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid?
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 306.70 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 83087788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).