3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid

C15H22FNO2 — CID 82319181

IUPAC3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)c1ccccc1F
InChIInChI=1S/C15H22FNO2/c1-11(2)8-9-17(10-12(3)15(18)19)14-7-5-4-6-13(14)16/h4-7,11-12H,8-10H2,1-3H3,(H,18,19)
InChIKeyHUAAPODDMUKQOZ-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.40
Rot. Bonds7

About 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid

3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid (PubChem CID 82319181) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
PubChem CID82319181
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)c1ccccc1F
InChIInChI=1S/C15H22FNO2/c1-11(2)8-9-17(10-12(3)15(18)19)14-7-5-4-6-13(14)16/h4-7,11-12H,8-10H2,1-3H3,(H,18,19)
InChIKeyHUAAPODDMUKQOZ-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82327791
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
2-amino-4-(N-ethyl-2-fluoroanilino)butanoic acid
CID 63054175
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid (CID 82319181) is 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid is CC(C)CCN(CC(C)C(=O)O)c1ccccc1F.
What is the InChIKey of 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
The InChIKey is HUAAPODDMUKQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-11(2)8-9-17(10-12(3)15(18)19)14-7-5-4-6-13(14)16/h4-7,11-12H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid has a molecular weight of 267.34 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).