3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid

C10H11ClFNO4 — CID 168640204

IUPAC3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1c(F)ccc(NCC(O)CCl)c1O
InChIInChI=1S/C10H11ClFNO4/c11-3-5(14)4-13-7-2-1-6(12)8(9(7)15)10(16)17/h1-2,5,13-15H,3-4H2,(H,16,17)
InChIKeyBQSSMYXIGNPKKA-UHFFFAOYSA-N
MW263.65 g/mol
LogP1.24
Rot. Bonds5

About 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid

3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid (PubChem CID 168640204) has the molecular formula C10H11ClFNO4 and a molecular weight of 263.65 g/mol. Its IUPAC name is 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid
PubChem CID168640204
Molecular FormulaC10H11ClFNO4
Molecular Weight263.65 g/mol
Exact Mass263.04
IUPAC Name3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1c(F)ccc(NCC(O)CCl)c1O
InChIInChI=1S/C10H11ClFNO4/c11-3-5(14)4-13-7-2-1-6(12)8(9(7)15)10(16)17/h1-2,5,13-15H,3-4H2,(H,16,17)
InChIKeyBQSSMYXIGNPKKA-UHFFFAOYSA-N
XLogP1.24
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
1-chloro-3-(2-chloro-4-fluoro-3-methylanilino)propan-2-ol
CID 168640198
2-[(3-chloro-2-hydroxypropyl)amino]-5-fluorophenol
CID 168640962
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid
CID 163211990
4-chloro-2-[[(2S)-3-chloro-2-hydroxypropyl]amino]phenol
CID 142586628
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid (CID 168640204) is 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid is O=C(O)c1c(F)ccc(NCC(O)CCl)c1O.
What is the InChIKey of 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid?
The InChIKey is BQSSMYXIGNPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4/c11-3-5(14)4-13-7-2-1-6(12)8(9(7)15)10(16)17/h1-2,5,13-15H,3-4H2,(H,16,17).
What are the key properties of 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid?
3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid has a molecular weight of 263.65 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 168640204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).