1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one

C10H13F3O — CID 12027642

IUPAC1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
SMILESCC(C)=C=CC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-7(2)5-6-9(3,4)8(14)10(11,12)13/h6H,1-4H3
InChIKeyWTCCTUVQYSRDEI-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.27
Rot. Bonds2

About 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one

1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one (PubChem CID 12027642) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
PubChem CID12027642
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
SMILESCC(C)=C=CC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-7(2)5-6-9(3,4)8(14)10(11,12)13/h6H,1-4H3
InChIKeyWTCCTUVQYSRDEI-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-Heptadien-2-one, 3,3,6-trimethyl-
CID 586191
1,1,2-Trifluoro-4,4-dimethylpent-1-en-3-one
CID 13697371
3,3-Dimethyl-hepta-4,5-dien-2-one
CID 579235
6,6,6-Trifluoro-2,2-dimethyl-5-(trifluoromethyl)hex-4-en-3-one
CID 293593
1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one
CID 87916378
1,1,1-Trifluoro-3,3-dimethylhepta-4,5-dien-2-one
CID 89210305
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
4,4-Dimethyl-2-(trifluoromethyl)pent-1-en-3-one
CID 130564702
1,1-Difluoro-2,4,4-trimethylpent-1-en-3-one
CID 140721708

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one?
The IUPAC name of 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one (CID 12027642) is 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one?
The canonical SMILES for 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one is CC(C)=C=CC(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one?
The InChIKey is WTCCTUVQYSRDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-7(2)5-6-9(3,4)8(14)10(11,12)13/h6H,1-4H3.
What are the key properties of 1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one?
1,1,1-trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one has a molecular weight of 206.21 g/mol, XLogP of 3.27, 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-3,3,6-trimethylhepta-4,5-dien-2-one is sourced from PubChem (CID 12027642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).