5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid

C10H11ClFNO3 — CID 168636677

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCC(O)CCl)ccc1F
InChIInChI=1S/C10H11ClFNO3/c11-4-7(14)5-13-6-1-2-9(12)8(3-6)10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyYDTNGHGRPCFHOC-UHFFFAOYSA-N
MW247.65 g/mol
LogP1.54
Rot. Bonds5

About 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid

5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid (PubChem CID 168636677) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
PubChem CID168636677
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCC(O)CCl)ccc1F
InChIInChI=1S/C10H11ClFNO3/c11-4-7(14)5-13-6-1-2-9(12)8(3-6)10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyYDTNGHGRPCFHOC-UHFFFAOYSA-N
XLogP1.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 51.54
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

5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168639938
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid (CID 168636677) is 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid is O=C(O)c1cc(NCC(O)CCl)ccc1F.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid?
The InChIKey is YDTNGHGRPCFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c11-4-7(14)5-13-6-1-2-9(12)8(3-6)10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16).
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid?
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid has a molecular weight of 247.65 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 168636677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).