3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one

C19H22FNO — CID 3555461

IUPAC3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
SMILESCCC(C)c1ccc(NCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO/c1-3-14(2)15-6-10-18(11-7-15)21-13-12-19(22)16-4-8-17(20)9-5-16/h4-11,14,21H,3,12-13H2,1-2H3
InChIKeyTZSKLNUXUMFQGA-UHFFFAOYSA-N
MW299.39 g/mol
LogP5.02
Rot. Bonds7

About 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one

3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one (PubChem CID 3555461) has the molecular formula C19H22FNO and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
PubChem CID3555461
Molecular FormulaC19H22FNO
Molecular Weight299.39 g/mol
Exact Mass299.17
IUPAC Name3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
SMILESCCC(C)c1ccc(NCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO/c1-3-14(2)15-6-10-18(11-7-15)21-13-12-19(22)16-4-8-17(20)9-5-16/h4-11,14,21H,3,12-13H2,1-2H3
InChIKeyTZSKLNUXUMFQGA-UHFFFAOYSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-3-(4-propan-2-ylanilino)propan-1-one
CID 4249451
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
CID 41098265
1-(4-bromophenyl)-3-(4-fluoroanilino)propan-1-one
CID 3403604
3-(butan-2-ylamino)-1-(4-fluorophenyl)propan-1-one
CID 10376307
1-(4-butan-2-ylphenyl)-4-(methylamino)butan-1-one
CID 116915878
3-(3,4-dimethylanilino)-1-(4-fluorophenyl)propan-1-one
CID 4051768
1-butan-2-yl-4-fluorobenzene
CID 11829648
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-(4-butan-2-ylphenyl)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 42883674
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
methoxymethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308556

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one (CID 3555461) is 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one is CCC(C)c1ccc(NCCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is TZSKLNUXUMFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO/c1-3-14(2)15-6-10-18(11-7-15)21-13-12-19(22)16-4-8-17(20)9-5-16/h4-11,14,21H,3,12-13H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one?
3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 299.39 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 3555461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).