(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one

C8H9F3O — CID 102121795

IUPAC(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one
SMILESC=C(C(=O)/C(C)=C/C)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-4-5(2)7(12)6(3)8(9,10)11/h4H,3H2,1-2H3/b5-4+
InChIKeyLTRWQTNVXYYPEZ-SNAWJCMRSA-N
MW178.15 g/mol
LogP2.64
Rot. Bonds2

About (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one

(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one (PubChem CID 102121795) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one
PubChem CID102121795
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one
SMILESC=C(C(=O)/C(C)=C/C)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-4-5(2)7(12)6(3)8(9,10)11/h4H,3H2,1-2H3/b5-4+
InChIKeyLTRWQTNVXYYPEZ-SNAWJCMRSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-methyl-2,5-bis(trifluoromethyl)hexa-1,3,5-triene
CID 143562192
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
formic acid;3,3,3-trifluoro-2-methylprop-1-ene
CID 169187279
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
4-amino-2-(trifluoromethyl)pent-1-en-3-one
CID 130564993
4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
CID 134267480
bromo(trifluoro)methane;propan-2-one
CID 174337129
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831
(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
CID 143740716

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one?
The IUPAC name of (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one (CID 102121795) is (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one.
What is the SMILES notation for (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one?
The canonical SMILES for (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one is C=C(C(=O)/C(C)=C/C)C(F)(F)F.
What is the InChIKey of (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one?
The InChIKey is LTRWQTNVXYYPEZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H9F3O/c1-4-5(2)7(12)6(3)8(9,10)11/h4H,3H2,1-2H3/b5-4+.
What are the key properties of (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one?
(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one has a molecular weight of 178.15 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one is sourced from PubChem (CID 102121795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).