1,1,1-trifluoro-4,5-dimethylheptan-3-one

C9H15F3O — CID 123736414

IUPAC1,1,1-trifluoro-4,5-dimethylheptan-3-one
SMILESCCC(C)C(C)C(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3O/c1-4-6(2)7(3)8(13)5-9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeySKPIPTNSPCBQAN-UHFFFAOYSA-N
MW196.21 g/mol
LogP3.19
Rot. Bonds4

About 1,1,1-trifluoro-4,5-dimethylheptan-3-one

1,1,1-trifluoro-4,5-dimethylheptan-3-one (PubChem CID 123736414) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,5-dimethylheptan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4,5-dimethylheptan-3-one
PubChem CID123736414
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name1,1,1-trifluoro-4,5-dimethylheptan-3-one
SMILESCCC(C)C(C)C(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3O/c1-4-6(2)7(3)8(13)5-9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeySKPIPTNSPCBQAN-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2R,3R)-2,3-dimethylpentanamide
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2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813
2,3-dimethylpentanamide;hydroxylamine
CID 88699485
ethyl 2,3-dimethylpentanoate
CID 55255239
3,3,3-trifluoro-N-(3-oxopentan-2-yl)propanamide
CID 64997000
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
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2-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,5-dimethylheptan-3-one?
The IUPAC name of 1,1,1-trifluoro-4,5-dimethylheptan-3-one (CID 123736414) is 1,1,1-trifluoro-4,5-dimethylheptan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-4,5-dimethylheptan-3-one?
The canonical SMILES for 1,1,1-trifluoro-4,5-dimethylheptan-3-one is CCC(C)C(C)C(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,5-dimethylheptan-3-one?
The InChIKey is SKPIPTNSPCBQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O/c1-4-6(2)7(3)8(13)5-9(10,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4,5-dimethylheptan-3-one?
1,1,1-trifluoro-4,5-dimethylheptan-3-one has a molecular weight of 196.21 g/mol, XLogP of 3.19, 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-4,5-dimethylheptan-3-one is sourced from PubChem (CID 123736414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).