(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne

C9H9F3 — CID 134566725

IUPAC(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne
SMILESC#C/C(=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-4-8(9(10,11)12)6-5-7(2)3/h1,5-6H,2-3H3/b8-6+
InChIKeyOXLJZUAESUDSDX-SOFGYWHQSA-N
MW174.16 g/mol
LogP3.07
Rot. Bonds1

About (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne

(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne (PubChem CID 134566725) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne.

Molecular Properties

Compound Name(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne
PubChem CID134566725
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne
SMILESC#C/C(=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-4-8(9(10,11)12)6-5-7(2)3/h1,5-6H,2-3H3/b8-6+
InChIKeyOXLJZUAESUDSDX-SOFGYWHQSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1,1,1-trifluoro-2,5-dimethylhexa-2,4-diene
CID 15575053
(2Z)-1,1,1-trifluoro-2,5-dimethylhexa-2,4-diene
CID 22564685
1,1,1-Trifluoro-2,5-dimethylhexa-2,4-diene
CID 54464488
4,5-Difluoro-3,6-dimethylhepta-3,5-dien-1-yne
CID 123548874
(3Z,5Z)-4-fluoro-3-methylhepta-3,5-dien-1-yne
CID 126761965
(3E,5E)-6-fluoro-3-methylhepta-3,5-dien-1-yne
CID 130347412
(3E,5Z)-5-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne
CID 144508834
(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne
CID 155262285
(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne
CID 156532767
(3Z,5E)-6-fluoro-3-methylhepta-3,5-dien-1-yne
CID 157769490
(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne
CID 170403095
(3Z)-3,7-dimethylocta-3,5,6-trien-1-yne
CID 134993465

Frequently Asked Questions

What is the IUPAC name of (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne?
The IUPAC name of (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne (CID 134566725) is (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne.
What is the SMILES notation for (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne?
The canonical SMILES for (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne is C#C/C(=C\C=C(C)C)C(F)(F)F.
What is the InChIKey of (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne?
The InChIKey is OXLJZUAESUDSDX-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H9F3/c1-4-8(9(10,11)12)6-5-7(2)3/h1,5-6H,2-3H3/b8-6+.
What are the key properties of (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne?
(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne has a molecular weight of 174.16 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne is sourced from PubChem (CID 134566725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).