7,7,7-trifluoro-3-propan-2-ylheptan-2-one

C10H17F3O — CID 115514587

IUPAC7,7,7-trifluoro-3-propan-2-ylheptan-2-one
SMILESCC(=O)C(CCCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O/c1-7(2)9(8(3)14)5-4-6-10(11,12)13/h7,9H,4-6H2,1-3H3
InChIKeyHYZHQBZPSJLEKC-UHFFFAOYSA-N
MW210.24 g/mol
LogP3.58
Rot. Bonds5

About 7,7,7-trifluoro-3-propan-2-ylheptan-2-one

7,7,7-trifluoro-3-propan-2-ylheptan-2-one (PubChem CID 115514587) has the molecular formula C10H17F3O and a molecular weight of 210.24 g/mol. Its IUPAC name is 7,7,7-trifluoro-3-propan-2-ylheptan-2-one.

Molecular Properties

Compound Name7,7,7-trifluoro-3-propan-2-ylheptan-2-one
PubChem CID115514587
Molecular FormulaC10H17F3O
Molecular Weight210.24 g/mol
Exact Mass210.12
IUPAC Name7,7,7-trifluoro-3-propan-2-ylheptan-2-one
SMILESCC(=O)C(CCCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O/c1-7(2)9(8(3)14)5-4-6-10(11,12)13/h7,9H,4-6H2,1-3H3
InChIKeyHYZHQBZPSJLEKC-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Heptanone, 4,6-dimethyl-
CID 89180
2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-
CID 68038
5,5,6,6,7,7,7-Heptafluoro-4-methylheptan-3-one
CID 23236455
3,3-Difluoro-6,6-dimethylheptan-2-one
CID 54408621
7-Ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione
CID 12756975
3,4-Dimethylheptan-2-one
CID 56936213
2-Methyl-6-(trifluoromethyl)cyclohexan-1-one
CID 24944712
3-Isopropylheptan-2-one
CID 247483
5-Isopropylheptan-2-one
CID 59022247
Diisopropyl ether=n-hexane
CID 86147689
Butyl hexafluoroisopropyl ketone
CID 103311409
1,1,1,2,2-Pentafluoro-6-methylheptan-3-one
CID 108095866

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-3-propan-2-ylheptan-2-one?
The IUPAC name of 7,7,7-trifluoro-3-propan-2-ylheptan-2-one (CID 115514587) is 7,7,7-trifluoro-3-propan-2-ylheptan-2-one.
What is the SMILES notation for 7,7,7-trifluoro-3-propan-2-ylheptan-2-one?
The canonical SMILES for 7,7,7-trifluoro-3-propan-2-ylheptan-2-one is CC(=O)C(CCCC(F)(F)F)C(C)C.
What is the InChIKey of 7,7,7-trifluoro-3-propan-2-ylheptan-2-one?
The InChIKey is HYZHQBZPSJLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O/c1-7(2)9(8(3)14)5-4-6-10(11,12)13/h7,9H,4-6H2,1-3H3.
What are the key properties of 7,7,7-trifluoro-3-propan-2-ylheptan-2-one?
7,7,7-trifluoro-3-propan-2-ylheptan-2-one has a molecular weight of 210.24 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3-propan-2-ylheptan-2-one is sourced from PubChem (CID 115514587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).