3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid

C15H21F2NO2 — CID 82319216

IUPAC3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C15H21F2NO2/c1-10(2)6-7-18(9-11(3)15(19)20)14-8-12(16)4-5-13(14)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyILSVNMFMILHUER-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.54
Rot. Bonds7

About 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid

3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid (PubChem CID 82319216) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
PubChem CID82319216
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C15H21F2NO2/c1-10(2)6-7-18(9-11(3)15(19)20)14-8-12(16)4-5-13(14)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyILSVNMFMILHUER-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870073
2-[(1R)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870060
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid (CID 82319216) is 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid is CC(C)CCN(CC(C)C(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
The InChIKey is ILSVNMFMILHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-10(2)6-7-18(9-11(3)15(19)20)14-8-12(16)4-5-13(14)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid?
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid has a molecular weight of 285.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).