3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid

C17H21F2NO3 — CID 119107588

IUPAC3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1c(F)cccc1F)C1CCCCC1
InChIInChI=1S/C17H21F2NO3/c1-17(10-14(21)22,11-6-3-2-4-7-11)16(23)20-15-12(18)8-5-9-13(15)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyQZGWLIFLOKQKOO-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.96
Rot. Bonds5

About 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid

3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid (PubChem CID 119107588) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
PubChem CID119107588
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1c(F)cccc1F)C1CCCCC1
InChIInChI=1S/C17H21F2NO3/c1-17(10-14(21)22,11-6-3-2-4-7-11)16(23)20-15-12(18)8-5-9-13(15)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyQZGWLIFLOKQKOO-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid
CID 119107584
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773757
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773737
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
CID 119107581
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 119107635
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
CID 119107589
2-bromo-N-(2,6-difluorophenyl)-2-methylpropanamide
CID 82110411
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid (CID 119107588) is 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)(C(=O)Nc1c(F)cccc1F)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid?
The InChIKey is QZGWLIFLOKQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-17(10-14(21)22,11-6-3-2-4-7-11)16(23)20-15-12(18)8-5-9-13(15)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid?
3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid has a molecular weight of 325.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).