4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H17F2NO3 — CID 43529777

IUPAC4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-8(2)14(3,13(19)20)7-11(18)17-12-9(15)5-4-6-10(12)16/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFSEAQQMQGZYVDA-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.04
Rot. Bonds5

About 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43529777) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43529777
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-8(2)14(3,13(19)20)7-11(18)17-12-9(15)5-4-6-10(12)16/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFSEAQQMQGZYVDA-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65467753
3-amino-N-(2,6-difluorophenyl)-3-methylbutanamide
CID 64684364
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529770
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
CID 107587532
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 62537418
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
1-(2,6-difluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea
CID 70985257

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43529777) is 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)Nc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is FSEAQQMQGZYVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8(2)14(3,13(19)20)7-11(18)17-12-9(15)5-4-6-10(12)16/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 285.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43529777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).