1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one

C9H11F3O — CID 89210305

IUPAC1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one
SMILESCC=C=CC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-4-5-6-8(2,3)7(13)9(10,11)12/h4,6H,1-3H3
InChIKeyRUFBDXXXGHWVAZ-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.88
Rot. Bonds2

About 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one

1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one (PubChem CID 89210305) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one
PubChem CID89210305
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one
SMILESCC=C=CC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-4-5-6-8(2,3)7(13)9(10,11)12/h4,6H,1-3H3
InChIKeyRUFBDXXXGHWVAZ-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1,2-Trifluoro-4,4-dimethylpent-1-en-3-one
CID 13697371
(Z)-1,2-difluoro-4,4-dimethylpent-1-en-3-one
CID 133628410
3,3-Dimethyl-hepta-4,5-dien-2-one
CID 579235
1,1,1-Trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
CID 12027642
1,1-Difluoro-4-methyl-1-penten-3-one
CID 14616837
1,1,1-Trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one
CID 21062442
(E)-1,1,1-trifluoro-3,3,6,6-tetramethylhept-4-en-2-one
CID 89210037
1,1,1-Trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
(E)-1,1,1-trifluoro-3,3,5-trimethylhept-4-en-2-one
CID 89210387
1,1-Difluoro-4,4-dimethylpent-1-en-3-one
CID 118186773
(E)-1,2-difluoro-4,4-dimethylpent-1-en-3-one
CID 171582358
3,3-Difluoro-4,4-Dimethyl-5-Hexen-2-One
CID 11084183

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one?
The IUPAC name of 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one (CID 89210305) is 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one?
The canonical SMILES for 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one is CC=C=CC(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one?
The InChIKey is RUFBDXXXGHWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-4-5-6-8(2,3)7(13)9(10,11)12/h4,6H,1-3H3.
What are the key properties of 1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one?
1,1,1-trifluoro-3,3-dimethylhepta-4,5-dien-2-one has a molecular weight of 192.18 g/mol, XLogP of 2.88, 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-dimethylhepta-4,5-dien-2-one is sourced from PubChem (CID 89210305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).