2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid

C11H10ClF2NO3 — CID 62626388

IUPAC2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H10ClF2NO3/c1-5(11(17)18)15(2)10(16)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3,(H,17,18)
InChIKeySEJIMDKWJDJFPV-UHFFFAOYSA-N
MW277.65 g/mol
LogP2.16
Rot. Bonds3

About 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid

2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid (PubChem CID 62626388) has the molecular formula C11H10ClF2NO3 and a molecular weight of 277.65 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
PubChem CID62626388
Molecular FormulaC11H10ClF2NO3
Molecular Weight277.65 g/mol
Exact Mass277.03
IUPAC Name2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H10ClF2NO3/c1-5(11(17)18)15(2)10(16)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3,(H,17,18)
InChIKeySEJIMDKWJDJFPV-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.65
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminopropan-2-yl)-2-chloro-4,5-difluoro-N-methylbenzamide;hydrochloride
CID 119583838
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2,4-dichloro-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113337578
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
CID 122107523
2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
CID 65371297
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid (CID 62626388) is 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid?
The InChIKey is SEJIMDKWJDJFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO3/c1-5(11(17)18)15(2)10(16)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid?
2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid has a molecular weight of 277.65 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 62626388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).