3-fluoro-2-(4-hydroxybutylamino)benzoic acid

C11H14FNO3 — CID 106842392

IUPAC3-fluoro-2-(4-hydroxybutylamino)benzoic acid
SMILESO=C(O)c1cccc(F)c1NCCCCO
InChIInChI=1S/C11H14FNO3/c12-9-5-3-4-8(11(15)16)10(9)13-6-1-2-7-14/h3-5,13-14H,1-2,6-7H2,(H,15,16)
InChIKeyKVKZMJIFHOXTOA-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.71
Rot. Bonds6

About 3-fluoro-2-(4-hydroxybutylamino)benzoic acid

3-fluoro-2-(4-hydroxybutylamino)benzoic acid (PubChem CID 106842392) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-fluoro-2-(4-hydroxybutylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-hydroxybutylamino)benzoic acid
PubChem CID106842392
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-fluoro-2-(4-hydroxybutylamino)benzoic acid
SMILESO=C(O)c1cccc(F)c1NCCCCO
InChIInChI=1S/C11H14FNO3/c12-9-5-3-4-8(11(15)16)10(9)13-6-1-2-7-14/h3-5,13-14H,1-2,6-7H2,(H,15,16)
InChIKeyKVKZMJIFHOXTOA-UHFFFAOYSA-N
XLogP1.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 62650969
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3-(2,6-difluoroanilino)propan-1-ol;ethane
CID 156637319
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106429473
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
3-fluoro-2-(hydroxyamino)benzoic acid
CID 82863522
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163756
4-(2,6-difluoroanilino)butanoic acid
CID 28974618
3-fluoro-2-hydrazinylbenzoic acid
CID 82007573
2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid
CID 63537644
3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 62649052

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-hydroxybutylamino)benzoic acid?
The IUPAC name of 3-fluoro-2-(4-hydroxybutylamino)benzoic acid (CID 106842392) is 3-fluoro-2-(4-hydroxybutylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(4-hydroxybutylamino)benzoic acid?
The canonical SMILES for 3-fluoro-2-(4-hydroxybutylamino)benzoic acid is O=C(O)c1cccc(F)c1NCCCCO.
What is the InChIKey of 3-fluoro-2-(4-hydroxybutylamino)benzoic acid?
The InChIKey is KVKZMJIFHOXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c12-9-5-3-4-8(11(15)16)10(9)13-6-1-2-7-14/h3-5,13-14H,1-2,6-7H2,(H,15,16).
What are the key properties of 3-fluoro-2-(4-hydroxybutylamino)benzoic acid?
3-fluoro-2-(4-hydroxybutylamino)benzoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-hydroxybutylamino)benzoic acid is sourced from PubChem (CID 106842392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).