1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one

C8H11F3O — CID 15182716

IUPAC1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one
SMILESC=C(C)C(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-5(2)7(3,4)6(12)8(9,10)11/h1H2,2-4H3
InChIKeyQTBGIABVAMKRMJ-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.72
Rot. Bonds2

About 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one

1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one (PubChem CID 15182716) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one
PubChem CID15182716
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one
SMILESC=C(C)C(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-5(2)7(3,4)6(12)8(9,10)11/h1H2,2-4H3
InChIKeyQTBGIABVAMKRMJ-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3,4-Trimethylpent-4-en-2-one
CID 13262537
(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one
CID 15939368
1,1,1-Trifluoro-3,4-dimethylpent-4-en-2-one
CID 21729574
1,1,1-Trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
CID 12027642
1,1,1-Trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one
CID 21062442
5,6,6-Trifluoro-3-prop-2-enylhex-5-en-2-one
CID 88853531
2-Methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one
CID 90867347
3-Fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one
CID 123794732
4,4-Dimethyl-2-(trifluoromethyl)pent-1-en-3-one
CID 130564702
4,4-Dimethyl-2-(trifluoromethyl)hex-1-en-3-one
CID 134267480
3,3-Difluoro-4-methylpent-4-en-2-one
CID 138749678
5,5-Dimethyl-2-(trifluoromethyl)hex-1-en-3-one
CID 140721680

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one (CID 15182716) is 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one is C=C(C)C(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one?
The InChIKey is QTBGIABVAMKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-5(2)7(3,4)6(12)8(9,10)11/h1H2,2-4H3.
What are the key properties of 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one?
1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one has a molecular weight of 180.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3,4-trimethylpent-4-en-2-one is sourced from PubChem (CID 15182716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).