3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride

C9H11ClFNO3 — CID 171258682

IUPAC3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESC[C@@H](N)c1c(F)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C9H10FNO3.ClH/c1-4(11)7-6(10)3-2-5(8(7)12)9(13)14;/h2-4,12H,11H2,1H3,(H,13,14);1H/t4-;/m1./s1
InChIKeyXVUJVJQJBVIANM-PGMHMLKASA-N
MW235.64 g/mol
LogP1.67
Rot. Bonds2

About 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride

3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171258682) has the molecular formula C9H11ClFNO3 and a molecular weight of 235.64 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
PubChem CID171258682
Molecular FormulaC9H11ClFNO3
Molecular Weight235.64 g/mol
Exact Mass235.04
IUPAC Name3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESC[C@@H](N)c1c(F)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C9H10FNO3.ClH/c1-4(11)7-6(10)3-2-5(8(7)12)9(13)14;/h2-4,12H,11H2,1H3,(H,13,14);1H/t4-;/m1./s1
InChIKeyXVUJVJQJBVIANM-PGMHMLKASA-N
XLogP1.67
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 51.67
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-[(R)-amino(cyclopropyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258705
3-[(R)-amino(cyclohexyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258711
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695
2-[(1R)-1-aminoethyl]-3-bromo-6-fluorophenol
CID 130885199
2-(6-fluoro-2,3-dihydroxyphenyl)propanoic acid
CID 117289034
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
2-(1-aminoethyl)-3,4-difluorophenol
CID 84654585
3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
CID 23221421
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride (CID 171258682) is 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride is C[C@@H](N)c1c(F)ccc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is XVUJVJQJBVIANM-PGMHMLKASA-N. The full InChI is InChI=1S/C9H10FNO3.ClH/c1-4(11)7-6(10)3-2-5(8(7)12)9(13)14;/h2-4,12H,11H2,1H3,(H,13,14);1H/t4-;/m1./s1.
What are the key properties of 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 235.64 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171258682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).