2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid

C13H12ClF2NO3 — CID 82782290

IUPAC2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2NO3/c14-9-4-10(15)8(3-11(9)16)13(20)17(6-12(18)19)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyWXEHTOJLERXBBR-UHFFFAOYSA-N
MW303.69 g/mol
LogP2.56
Rot. Bonds5

About 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid

2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid (PubChem CID 82782290) has the molecular formula C13H12ClF2NO3 and a molecular weight of 303.69 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
PubChem CID82782290
Molecular FormulaC13H12ClF2NO3
Molecular Weight303.69 g/mol
Exact Mass303.05
IUPAC Name2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2NO3/c14-9-4-10(15)8(3-11(9)16)13(20)17(6-12(18)19)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyWXEHTOJLERXBBR-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopropylmethyl-(2,4-difluorobenzoyl)amino]acetic acid
CID 43655083
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
2-[(2-chloro-4-methylbenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 106860492
2-[cyclopropylmethyl-(2,3-dichlorobenzoyl)amino]acetic acid
CID 43655107
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
CID 114974728
2-[(2-amino-5-fluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 61159892
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 83074600
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-2,5-difluorobenzamide
CID 102872799
4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
CID 82771799
2-[cyclopropylmethyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 43655080

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid (CID 82782290) is 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is WXEHTOJLERXBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO3/c14-9-4-10(15)8(3-11(9)16)13(20)17(6-12(18)19)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,18,19).
What are the key properties of 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid?
2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 303.69 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 82782290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).