1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one

C17H16F2O — CID 105412208

IUPAC1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H16F2O/c1-12-4-2-3-5-14(12)6-7-17(20)10-13-8-15(18)11-16(19)9-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyTYZBLKOMXIVFLY-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.02
Rot. Bonds5

About 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one

1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one (PubChem CID 105412208) has the molecular formula C17H16F2O and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
PubChem CID105412208
Molecular FormulaC17H16F2O
Molecular Weight274.31 g/mol
Exact Mass274.12
IUPAC Name1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H16F2O/c1-12-4-2-3-5-14(12)6-7-17(20)10-13-8-15(18)11-16(19)9-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyTYZBLKOMXIVFLY-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
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1-(3,5-difluorophenyl)-3-phenylpropan-2-one
CID 61496724
6-methyl-1-(2-methylphenyl)hept-6-en-3-one
CID 105129887
1-(3,5-difluorophenyl)-4-thiophen-2-ylbutan-2-one
CID 55236513
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
1-(2-methylphenyl)hept-5-yn-3-one
CID 105084145
N-(6-fluoro-2-pyridinyl)-3-(2-methylphenyl)propanamide
CID 113456887

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one (CID 105412208) is 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one is Cc1ccccc1CCC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one?
The InChIKey is TYZBLKOMXIVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O/c1-12-4-2-3-5-14(12)6-7-17(20)10-13-8-15(18)11-16(19)9-13/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one?
1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one has a molecular weight of 274.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one is sourced from PubChem (CID 105412208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).