2,5-dimethyl-4-(trifluoromethyl)hexan-3-one

C9H15F3O — CID 157057366

IUPAC2,5-dimethyl-4-(trifluoromethyl)hexan-3-one
SMILESCC(C)C(=O)C(C(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O/c1-5(2)7(9(10,11)12)8(13)6(3)4/h5-7H,1-4H3
InChIKeyHYINWOOEMHXAQX-UHFFFAOYSA-N
MW196.21 g/mol
LogP3.05
Rot. Bonds3

About 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one

2,5-dimethyl-4-(trifluoromethyl)hexan-3-one (PubChem CID 157057366) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(trifluoromethyl)hexan-3-one
PubChem CID157057366
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name2,5-dimethyl-4-(trifluoromethyl)hexan-3-one
SMILESCC(C)C(=O)C(C(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O/c1-5(2)7(9(10,11)12)8(13)6(3)4/h5-7H,1-4H3
InChIKeyHYINWOOEMHXAQX-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one
CID 166781477
3-amino-2-(trifluoromethyl)butanamide;hydrochloride
CID 174921174
3,3-dihydroxy-2-propan-2-ylbutanoic acid
CID 57172811
4-chloro-2,5-dimethylhexan-3-one
CID 71435660
2-methyl-N-(1,1,1-trifluoro-3-methylbutan-2-yl)propanamide
CID 175635601
3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813
(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one
CID 176614604
acetic acid;2,4-dimethylpentan-3-one
CID 87250045
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
7,7,7-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylheptanoic acid
CID 116536108
(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one
CID 89028869
4-amino-5-hydroxy-2-methylhexan-3-one
CID 58593164

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one?
The IUPAC name of 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one (CID 157057366) is 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one?
The canonical SMILES for 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one is CC(C)C(=O)C(C(C)C)C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one?
The InChIKey is HYINWOOEMHXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O/c1-5(2)7(9(10,11)12)8(13)6(3)4/h5-7H,1-4H3.
What are the key properties of 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one?
2,5-dimethyl-4-(trifluoromethyl)hexan-3-one has a molecular weight of 196.21 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(trifluoromethyl)hexan-3-one is sourced from PubChem (CID 157057366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).