2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid

C13H18FNO3 — CID 115250173

IUPAC2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
SMILESCOc1ccc(F)cc1NCC(C(=O)O)C(C)C
InChIInChI=1S/C13H18FNO3/c1-8(2)10(13(16)17)7-15-11-6-9(14)4-5-12(11)18-3/h4-6,8,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyNWOBTHHLOUXOKM-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.60
Rot. Bonds6

About 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid

2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid (PubChem CID 115250173) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
PubChem CID115250173
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
SMILESCOc1ccc(F)cc1NCC(C(=O)O)C(C)C
InChIInChI=1S/C13H18FNO3/c1-8(2)10(13(16)17)7-15-11-6-9(14)4-5-12(11)18-3/h4-6,8,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyNWOBTHHLOUXOKM-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
1-N-(5-fluoro-2-methoxyphenyl)propane-1,2-diamine
CID 115196243
methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate
CID 115253297
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
1-(5-fluoro-2-methoxyanilino)-2-methylpropan-2-ol
CID 115136729
N-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 110776589
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219817
(3S)-N'-(4-fluoro-2-methoxyphenyl)-3,4,4-trimethylpentanehydrazide
CID 124881460
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
1-(5-fluoro-2-methoxyphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586971

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid (CID 115250173) is 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid is COc1ccc(F)cc1NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid?
The InChIKey is NWOBTHHLOUXOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(2)10(13(16)17)7-15-11-6-9(14)4-5-12(11)18-3/h4-6,8,10,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid?
2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).