3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride

C10H13ClFNO3 — CID 171258455

IUPAC3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCC[C@@H](N)c1cc(F)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C10H12FNO3.ClH/c1-2-8(12)6-3-5(11)4-7(9(6)13)10(14)15;/h3-4,8,13H,2,12H2,1H3,(H,14,15);1H/t8-;/m1./s1
InChIKeyWTQWMNKBVFWRCI-DDWIOCJRSA-N
MW249.67 g/mol
LogP2.06
Rot. Bonds3

About 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride

3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171258455) has the molecular formula C10H13ClFNO3 and a molecular weight of 249.67 g/mol. Its IUPAC name is 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
PubChem CID171258455
Molecular FormulaC10H13ClFNO3
Molecular Weight249.67 g/mol
Exact Mass249.06
IUPAC Name3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCC[C@@H](N)c1cc(F)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C10H12FNO3.ClH/c1-2-8(12)6-3-5(11)4-7(9(6)13)10(14)15;/h3-4,8,13H,2,12H2,1H3,(H,14,15);1H/t8-;/m1./s1
InChIKeyWTQWMNKBVFWRCI-DDWIOCJRSA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid
CID 171258454
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258458
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
4-amino-2-(1-aminopropyl)benzoic acid
CID 130001366
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
CID 171255924
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid
CID 139841985
2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride (CID 171258455) is 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride is CC[C@@H](N)c1cc(F)cc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is WTQWMNKBVFWRCI-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H12FNO3.ClH/c1-2-8(12)6-3-5(11)4-7(9(6)13)10(14)15;/h3-4,8,13H,2,12H2,1H3,(H,14,15);1H/t8-;/m1./s1.
What are the key properties of 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 249.67 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171258455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).