(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene

C9H13F3 — CID 138486545

IUPAC(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
SMILESC=C/C=C(\C(C)CC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-4-6-8(7(3)5-2)9(10,11)12/h4,6-7H,1,5H2,2-3H3/b8-6+
InChIKeyJITJUTSPQMOZJM-SOFGYWHQSA-N
MW178.20 g/mol
LogP3.71
Rot. Bonds3

About (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene

(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene (PubChem CID 138486545) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene.

Molecular Properties

Compound Name(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
PubChem CID138486545
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
SMILESC=C/C=C(\C(C)CC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-4-6-8(7(3)5-2)9(10,11)12/h4,6-7H,1,5H2,2-3H3/b8-6+
InChIKeyJITJUTSPQMOZJM-SOFGYWHQSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-3-(trifluoromethyl)hex-2-ene
CID 162547345
(2E)-2-butan-2-ylpenta-2,4-dienoic acid
CID 129274160
ethane;(3E)-4-ethyl-6,6,6-trifluoro-5-methylhexa-1,3-diene
CID 142269776
(5Z,6E)-5-ethylidene-6-(trifluoromethyl)nona-6,8-dien-3-ol
CID 143267432
(2Z)-2-(1-hydrazinylpropyl)-N-(2,2,2-trifluoroethyl)penta-2,4-dien-1-imine
CID 163510304
3-ethyl-4-methyl-3-propan-2-ylpent-1-ene
CID 141443775
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
(2E)-1-cyclobutyl-2-(trifluoromethyl)penta-2,4-dien-1-amine
CID 144787935
ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 143713384
(3E,5Z)-3-fluoro-6,7-dimethylnona-1,3,5-triene
CID 170710017
2,3-dimethylpent-1-ene;3,3-dimethylpent-1-ene
CID 158024808
1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one
CID 153484564

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene?
The IUPAC name of (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene (CID 138486545) is (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene.
What is the SMILES notation for (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene?
The canonical SMILES for (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene is C=C/C=C(\C(C)CC)C(F)(F)F.
What is the InChIKey of (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene?
The InChIKey is JITJUTSPQMOZJM-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13F3/c1-4-6-8(7(3)5-2)9(10,11)12/h4,6-7H,1,5H2,2-3H3/b8-6+.
What are the key properties of (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene?
(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene has a molecular weight of 178.20 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene is sourced from PubChem (CID 138486545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).