2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid

C10H12FNO2 — CID 131163051

IUPAC2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@@H](C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H12FNO2/c1-6(12-2)7-3-4-8(10(13)14)9(11)5-7/h3-6,12H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyQJKCYLLMKWGRIU-LURJTMIESA-N
MW197.21 g/mol
LogP1.80
Rot. Bonds3

About 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid

2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid (PubChem CID 131163051) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
PubChem CID131163051
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@@H](C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H12FNO2/c1-6(12-2)7-3-4-8(10(13)14)9(11)5-7/h3-6,12H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyQJKCYLLMKWGRIU-LURJTMIESA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-5-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276012
2-fluoro-4-[(1R)-1-(methylamino)ethyl]phenol
CID 29038942
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
CID 60884307
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
CID 129130089
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
(1R)-1-(3-fluoro-4-phenylmethoxyphenyl)-N-methylethanamine
CID 93009968
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-propan-2-ylaniline
CID 43284213

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid (CID 131163051) is 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid is CN[C@@H](C)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid?
The InChIKey is QJKCYLLMKWGRIU-LURJTMIESA-N. The full InChI is InChI=1S/C10H12FNO2/c1-6(12-2)7-3-4-8(10(13)14)9(11)5-7/h3-6,12H,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid?
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid has a molecular weight of 197.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 131163051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).