3,3,4-trifluoropentan-2-one

C5H7F3O — CID 87161154

IUPAC3,3,4-trifluoropentan-2-one
SMILESCC(=O)C(F)(F)C(C)F
InChIInChI=1S/C5H7F3O/c1-3(6)5(7,8)4(2)9/h3H,1-2H3
InChIKeyIFSIVAMSQUNIOG-UHFFFAOYSA-N
MW140.10 g/mol
LogP1.57
Rot. Bonds2

About 3,3,4-trifluoropentan-2-one

3,3,4-trifluoropentan-2-one (PubChem CID 87161154) has the molecular formula C5H7F3O and a molecular weight of 140.10 g/mol. Its IUPAC name is 3,3,4-trifluoropentan-2-one.

Molecular Properties

Compound Name3,3,4-trifluoropentan-2-one
PubChem CID87161154
Molecular FormulaC5H7F3O
Molecular Weight140.10 g/mol
Exact Mass140.04
IUPAC Name3,3,4-trifluoropentan-2-one
SMILESCC(=O)C(F)(F)C(C)F
InChIInChI=1S/C5H7F3O/c1-3(6)5(7,8)4(2)9/h3H,1-2H3
InChIKeyIFSIVAMSQUNIOG-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
CID 160955856
(3R)-3-fluorobutan-2-one
CID 638120
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
methane;(2S)-1,1,1-trifluoropropan-2-ol;1,1,1-trifluoropropan-2-one
CID 157447507
N-(1-fluoroethyl)acetamide
CID 123354067
2,2-difluoro-3-methyl-N-propan-2-ylbutanamide
CID 170077230
(3-fluoro-2-methylbutan-2-yl) acetate
CID 153406673
acetic acid;fluoroform
CID 87238268
N-(4,4,4-trifluoro-3-oxobutan-2-yl)acetamide
CID 45119229
N-[(2S,3R)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 58879224
3,3-difluoro-4-hydroxynonan-2-one
CID 100955268

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoropentan-2-one?
The IUPAC name of 3,3,4-trifluoropentan-2-one (CID 87161154) is 3,3,4-trifluoropentan-2-one.
What is the SMILES notation for 3,3,4-trifluoropentan-2-one?
The canonical SMILES for 3,3,4-trifluoropentan-2-one is CC(=O)C(F)(F)C(C)F.
What is the InChIKey of 3,3,4-trifluoropentan-2-one?
The InChIKey is IFSIVAMSQUNIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O/c1-3(6)5(7,8)4(2)9/h3H,1-2H3.
What are the key properties of 3,3,4-trifluoropentan-2-one?
3,3,4-trifluoropentan-2-one has a molecular weight of 140.10 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoropentan-2-one is sourced from PubChem (CID 87161154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).