3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride

C9H11ClFNO4 — CID 171258458

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](CO)c1cc(F)cc(C(=O)O)c1O
InChIInChI=1S/C9H10FNO4.ClH/c10-4-1-5(7(11)3-12)8(13)6(2-4)9(14)15;/h1-2,7,12-13H,3,11H2,(H,14,15);1H/t7-;/m1./s1
InChIKeySHFPBUGFPWPTKO-OGFXRTJISA-N
MW251.64 g/mol
LogP0.64
Rot. Bonds3

About 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride

3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171258458) has the molecular formula C9H11ClFNO4 and a molecular weight of 251.64 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
PubChem CID171258458
Molecular FormulaC9H11ClFNO4
Molecular Weight251.64 g/mol
Exact Mass251.04
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](CO)c1cc(F)cc(C(=O)O)c1O
InChIInChI=1S/C9H10FNO4.ClH/c10-4-1-5(7(11)3-12)8(13)6(2-4)9(14)15;/h1-2,7,12-13H,3,11H2,(H,14,15);1H/t7-;/m1./s1
InChIKeySHFPBUGFPWPTKO-OGFXRTJISA-N
XLogP0.64
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.64
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;hydrochloride
CID 171258455
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid
CID 171258454
2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
2-[(1R)-1-amino-2-hydroxyethyl]-4-fluoro-6-methoxyphenol
CID 66514040
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride (CID 171258458) is 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride is Cl.N[C@H](CO)c1cc(F)cc(C(=O)O)c1O.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is SHFPBUGFPWPTKO-OGFXRTJISA-N. The full InChI is InChI=1S/C9H10FNO4.ClH/c10-4-1-5(7(11)3-12)8(13)6(2-4)9(14)15;/h1-2,7,12-13H,3,11H2,(H,14,15);1H/t7-;/m1./s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 251.64 g/mol, XLogP of 0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171258458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).