4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H18FNO3 — CID 43397089

IUPAC4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9(2)14(3,13(18)19)8-12(17)16-11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVRJHMHOSRBQOLO-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.90
Rot. Bonds5

About 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43397089) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43397089
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9(2)14(3,13(18)19)8-12(17)16-11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVRJHMHOSRBQOLO-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
CID 60941573
4-[4-(dimethylamino)anilino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43616937
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
CID 107587532
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107609224
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938
N-(4-fluorophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]acetamide
CID 79250136
N-(4-fluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940880
N-(4-fluorophenyl)-2-(2,3,3-trimethylbutylamino)acetamide
CID 83143170

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43397089) is 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is VRJHMHOSRBQOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(2)14(3,13(18)19)8-12(17)16-11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43397089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).