(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one

C7H9F3O — CID 15939368

IUPAC(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one
SMILESC=C(C)[C@H](C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4(2)5(3)6(11)7(8,9)10/h5H,1H2,2-3H3/t5-/m0/s1
InChIKeyRYMJHKVCCBXQCU-YFKPBYRVSA-N
MW166.14 g/mol
LogP2.33
Rot. Bonds2

About (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one

(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one (PubChem CID 15939368) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one.

Molecular Properties

Compound Name(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one
PubChem CID15939368
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one
SMILESC=C(C)[C@H](C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4(2)5(3)6(11)7(8,9)10/h5H,1H2,2-3H3/t5-/m0/s1
InChIKeyRYMJHKVCCBXQCU-YFKPBYRVSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Allyl-1-trifluoromethylbutandione-1,3
CID 550413
3,4-Dimethyl-pent-4-EN-2-one
CID 3259680
1,1,1-Trifluoro-3,4-dimethylpent-4-en-2-one
CID 21729574
1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
5,5-Difluoro-4-methylpent-4-en-2-one
CID 20758168
(3S,5E)-3-methyl-6-(trifluoromethyl)nona-5,8-dien-2-one
CID 60018683
1,1,1-Trifluoro-4-methylpent-4-en-2-one
CID 79178673
3-(Trifluoromethyl)hex-5-en-2-one
CID 85989638
5,6,6-Trifluoro-3-prop-2-enylhex-5-en-2-one
CID 88853531
3-Fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one
CID 123794732
3,3-Difluoro-4-methylpent-4-en-2-one
CID 138749678
3-Ethyl-1,1,1-trifluoro-6-methylhept-5-en-2-one
CID 142039388

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one?
The IUPAC name of (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one (CID 15939368) is (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one.
What is the SMILES notation for (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one?
The canonical SMILES for (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one is C=C(C)[C@H](C)C(=O)C(F)(F)F.
What is the InChIKey of (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one?
The InChIKey is RYMJHKVCCBXQCU-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9F3O/c1-4(2)5(3)6(11)7(8,9)10/h5H,1H2,2-3H3/t5-/m0/s1.
What are the key properties of (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one?
(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one has a molecular weight of 166.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one is sourced from PubChem (CID 15939368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).