3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride

C9H10ClF2NO3 — CID 171256114

IUPAC3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@@H](CF)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C9H9F2NO3.ClH/c10-3-7(12)5-1-4(9(14)15)2-6(11)8(5)13;/h1-2,7,13H,3,12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeyIIFFXQVLAGJBPI-FJXQXJEOSA-N
MW253.63 g/mol
LogP1.62
Rot. Bonds3

About 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride

3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride (PubChem CID 171256114) has the molecular formula C9H10ClF2NO3 and a molecular weight of 253.63 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
PubChem CID171256114
Molecular FormulaC9H10ClF2NO3
Molecular Weight253.63 g/mol
Exact Mass253.03
IUPAC Name3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@@H](CF)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C9H9F2NO3.ClH/c10-3-7(12)5-1-4(9(14)15)2-6(11)8(5)13;/h1-2,7,13H,3,12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeyIIFFXQVLAGJBPI-FJXQXJEOSA-N
XLogP1.62
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.63
LogP ≤ 51.62
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)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
CID 171259482
3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171259466
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 155701154
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
CID 171254818
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride (CID 171256114) is 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride is Cl.N[C@@H](CF)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The InChIKey is IIFFXQVLAGJBPI-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H9F2NO3.ClH/c10-3-7(12)5-1-4(9(14)15)2-6(11)8(5)13;/h1-2,7,13H,3,12H2,(H,14,15);1H/t7-;/m0./s1.
What are the key properties of 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride has a molecular weight of 253.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171256114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).