2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid

C10H10ClF2NO3 — CID 168636336

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1NCC(O)CCl
InChIInChI=1S/C10H10ClF2NO3/c11-3-5(15)4-14-9-2-8(13)7(12)1-6(9)10(16)17/h1-2,5,14-15H,3-4H2,(H,16,17)
InChIKeyNVHHASQUACIDCS-UHFFFAOYSA-N
MW265.64 g/mol
LogP1.67
Rot. Bonds5

About 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid

2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid (PubChem CID 168636336) has the molecular formula C10H10ClF2NO3 and a molecular weight of 265.64 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
PubChem CID168636336
Molecular FormulaC10H10ClF2NO3
Molecular Weight265.64 g/mol
Exact Mass265.03
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1NCC(O)CCl
InChIInChI=1S/C10H10ClF2NO3/c11-3-5(15)4-14-9-2-8(13)7(12)1-6(9)10(16)17/h1-2,5,14-15H,3-4H2,(H,16,17)
InChIKeyNVHHASQUACIDCS-UHFFFAOYSA-N
XLogP1.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.64
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid
CID 168640204
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
CID 168640654

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid (CID 168636336) is 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1NCC(O)CCl.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is NVHHASQUACIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO3/c11-3-5(15)4-14-9-2-8(13)7(12)1-6(9)10(16)17/h1-2,5,14-15H,3-4H2,(H,16,17).
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid?
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid has a molecular weight of 265.64 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 168636336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).