2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid

C13H18FNO2 — CID 116959808

IUPAC2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
SMILESCNC(c1ccccc1F)C(C(=O)O)C(C)C
InChIInChI=1S/C13H18FNO2/c1-8(2)11(13(16)17)12(15-3)9-6-4-5-7-10(9)14/h4-8,11-12,15H,1-3H3,(H,16,17)
InChIKeyLIKOWTNAPPPKIP-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.44
Rot. Bonds5

About 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid

2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid (PubChem CID 116959808) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
PubChem CID116959808
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
SMILESCNC(c1ccccc1F)C(C(=O)O)C(C)C
InChIInChI=1S/C13H18FNO2/c1-8(2)11(13(16)17)12(15-3)9-6-4-5-7-10(9)14/h4-8,11-12,15H,1-3H3,(H,16,17)
InChIKeyLIKOWTNAPPPKIP-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
CID 116959806
2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959814
2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
1-(2-fluorophenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949640
4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
CID 116908280
2-ethoxy-1-(2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 116721271
(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 62985653
N'-ethyl-1-(2-fluorophenyl)-N,N',2-trimethylpropane-1,3-diamine
CID 112679820
3-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 79391328
1-(2-fluorophenyl)-2-methoxy-N,3,3-trimethylbutan-1-amine
CID 116724590

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid (CID 116959808) is 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid is CNC(c1ccccc1F)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid?
The InChIKey is LIKOWTNAPPPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(2)11(13(16)17)12(15-3)9-6-4-5-7-10(9)14/h4-8,11-12,15H,1-3H3,(H,16,17).
What are the key properties of 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid?
2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116959808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).