1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C14H14F6O — CID 103309340

IUPAC1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESCCC(C)c1ccc(C(=O)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F6O/c1-3-8(2)9-4-6-10(7-5-9)11(21)12(13(15,16)17)14(18,19)20/h4-8,12H,3H2,1-2H3
InChIKeyVCUIDFLSYVVCCE-UHFFFAOYSA-N
MW312.25 g/mol
LogP5.12
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103309340) has the molecular formula C14H14F6O and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103309340
Molecular FormulaC14H14F6O
Molecular Weight312.25 g/mol
Exact Mass312.09
IUPAC Name1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESCCC(C)c1ccc(C(=O)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F6O/c1-3-8(2)9-4-6-10(7-5-9)11(21)12(13(15,16)17)14(18,19)20/h4-8,12H,3H2,1-2H3
InChIKeyVCUIDFLSYVVCCE-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
1-(4-aminophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311154
4-butan-2-ylbenzohydrazide
CID 83386529
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
1-butan-2-yl-4-fluorobenzene
CID 11829648
N-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]phenyl]acetamide
CID 103309343
amino 4-butan-2-ylbenzoate
CID 89484351

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103309340) is 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is CCC(C)c1ccc(C(=O)C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is VCUIDFLSYVVCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O/c1-3-8(2)9-4-6-10(7-5-9)11(21)12(13(15,16)17)14(18,19)20/h4-8,12H,3H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 312.25 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103309340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).