3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid

C9H10FNO3 — CID 55274678

IUPAC3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
SMILESC[C@@H](N)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C9H10FNO3/c1-4(11)6-2-5(9(13)14)3-7(10)8(6)12/h2-4,12H,11H2,1H3,(H,13,14)/t4-/m1/s1
InChIKeyYCMNFENGCJMUIX-SCSAIBSYSA-N
MW199.18 g/mol
LogP1.25
Rot. Bonds2

About 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid

3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 55274678) has the molecular formula C9H10FNO3 and a molecular weight of 199.18 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
PubChem CID55274678
Molecular FormulaC9H10FNO3
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
SMILESC[C@@H](N)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C9H10FNO3/c1-4(11)6-2-5(9(13)14)3-7(10)8(6)12/h2-4,12H,11H2,1H3,(H,13,14)/t4-/m1/s1
InChIKeyYCMNFENGCJMUIX-SCSAIBSYSA-N
XLogP1.25
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 51.25
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-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
CID 171259482
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 155701154
3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171259466
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84778822

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid (CID 55274678) is 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid is C[C@@H](N)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is YCMNFENGCJMUIX-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H10FNO3/c1-4(11)6-2-5(9(13)14)3-7(10)8(6)12/h2-4,12H,11H2,1H3,(H,13,14)/t4-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid?
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 199.18 g/mol, XLogP of 1.25, 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]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 55274678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).