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

C9H12ClFN2O3 — CID 171256127

IUPAC3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
SMILESCl.NC[C@H](N)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C9H11FN2O3.ClH/c10-6-2-4(9(14)15)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeyRVPZIZYNZRGHJZ-FJXQXJEOSA-N
MW250.66 g/mol
LogP0.61
Rot. Bonds3

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

3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride (PubChem CID 171256127) has the molecular formula C9H12ClFN2O3 and a molecular weight of 250.66 g/mol. Its IUPAC name is 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
PubChem CID171256127
Molecular FormulaC9H12ClFN2O3
Molecular Weight250.66 g/mol
Exact Mass250.05
IUPAC Name3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
SMILESCl.NC[C@H](N)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C9H11FN2O3.ClH/c10-6-2-4(9(14)15)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeyRVPZIZYNZRGHJZ-FJXQXJEOSA-N
XLogP0.61
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 50.61
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)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
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
3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 155701154
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
3-(1,2-diaminoethyl)-5-fluorobenzoic acid
CID 77130837
3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
CID 171254818
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride (CID 171256127) is 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride is Cl.NC[C@H](N)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The InChIKey is RVPZIZYNZRGHJZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11FN2O3.ClH/c10-6-2-4(9(14)15)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2,(H,14,15);1H/t7-;/m0./s1.
What are the key properties of 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride has a molecular weight of 250.66 g/mol, XLogP of 0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171256127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).