1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one

C9H12F6O — CID 107891338

IUPAC1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
SMILESCCCC(C)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O/c1-3-4-5(2)6(16)7(8(10,11)12)9(13,14)15/h5,7H,3-4H2,1-2H3
InChIKeyUNGZUHWLZIYICH-UHFFFAOYSA-N
MW250.18 g/mol
LogP3.73
Rot. Bonds4

About 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one

1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one (PubChem CID 107891338) has the molecular formula C9H12F6O and a molecular weight of 250.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
PubChem CID107891338
Molecular FormulaC9H12F6O
Molecular Weight250.18 g/mol
Exact Mass250.08
IUPAC Name1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
SMILESCCCC(C)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O/c1-3-4-5(2)6(16)7(8(10,11)12)9(13,14)15/h5,7H,3-4H2,1-2H3
InChIKeyUNGZUHWLZIYICH-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S)-4,6-dimethylnonan-5-one
CID 177467625
1-chloro-1,1-difluoro-3-methylhexan-2-one
CID 107896380
(4R)-2,4-dimethylheptan-3-one
CID 6999069
(2R)-2-methylpentanoyl chloride
CID 7160703
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310807
2,4-dimethyl-1-(methylamino)heptan-3-one
CID 107890170
(4R)-4-methylheptan-3-one
CID 12696684
CID 159174397
CID 159174397
2-(trifluoromethyl)pentanoic acid
CID 20539748
1-tert-butylsulfanyl-3-methylhexan-2-one
CID 107896295
2,2,5-trimethyloctane-3,4-dione
CID 11191887
4,8-bis(trifluoromethyl)undecan-6-one
CID 174927526

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one?
The IUPAC name of 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one (CID 107891338) is 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one is CCCC(C)C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one?
The InChIKey is UNGZUHWLZIYICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O/c1-3-4-5(2)6(16)7(8(10,11)12)9(13,14)15/h5,7H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one?
1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one has a molecular weight of 250.18 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one is sourced from PubChem (CID 107891338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).