2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene

C9H13F3 — CID 138468401

IUPAC2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene
SMILESC=C(C)C(C)(C(=C)C)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-6(2)8(5,7(3)4)9(10,11)12/h1,3H2,2,4-5H3
InChIKeyKVAMAELRRMEVFX-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.71
Rot. Bonds2

About 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene

2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene (PubChem CID 138468401) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene.

Molecular Properties

Compound Name2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene
PubChem CID138468401
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene
SMILESC=C(C)C(C)(C(=C)C)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-6(2)8(5,7(3)4)9(10,11)12/h1,3H2,2,4-5H3
InChIKeyKVAMAELRRMEVFX-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Isopropenyl-2-methyl-1,1-difluorocyclopropane
CID 11105399
5,5-Dimethyl-2-(trifluoromethyl)hex-1-ene
CID 58514181
4,4-Bis(fluoromethyl)hex-1-ene
CID 86644173
1,1,2,3,3-Pentafluoro-4,4-dimethylhepta-1,6-diene
CID 88853533
5-Methyl-5-(trifluoromethyl)cyclohexa-1,2-diene
CID 88935782
1,1,1-Trifluoro-2,2-dimethyl-3-methylidenepentane
CID 90715892
1,1,4,4-Tetrafluoro-2,3,3-trimethylpent-1-ene
CID 117802538
5-Fluoro-2,4,4-trimethylpent-1-ene
CID 123504071
3,4,4-Trifluoro-2,3-dimethylpent-1-ene
CID 123610200
3-Ethyl-2-fluoro-3-methylpent-1-ene
CID 123981709
2-(Difluoromethyl)-3,3-dimethylbut-1-ene
CID 134287789
1-(1,1-Difluoroethyl)-1-prop-1-en-2-ylcyclopropane
CID 134570945

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene?
The IUPAC name of 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene (CID 138468401) is 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene.
What is the SMILES notation for 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene?
The canonical SMILES for 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene is C=C(C)C(C)(C(=C)C)C(F)(F)F.
What is the InChIKey of 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene?
The InChIKey is KVAMAELRRMEVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-6(2)8(5,7(3)4)9(10,11)12/h1,3H2,2,4-5H3.
What are the key properties of 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene?
2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene has a molecular weight of 178.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-3-(trifluoromethyl)penta-1,4-diene is sourced from PubChem (CID 138468401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).