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

C12H12ClF2NO3 — CID 61007189

IUPAC2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c1-2-3-16(6-11(17)18)12(19)7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyDWKRKQJUZGTMKJ-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.56
Rot. Bonds5

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

2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid (PubChem CID 61007189) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
PubChem CID61007189
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c1-2-3-16(6-11(17)18)12(19)7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyDWKRKQJUZGTMKJ-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.56
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

2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid
CID 61011677
2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
CID 54898475
4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 82771632
2,4-dichloro-5-fluoro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
CID 55388510
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 83087251

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid (CID 61007189) is 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid?
The InChIKey is DWKRKQJUZGTMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-2-3-16(6-11(17)18)12(19)7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid?
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid has a molecular weight of 291.68 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-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 61007189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).