1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene

C12H15F3 — CID 144510626

IUPAC1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene
SMILESC=C/C(=C\C1=C(C)CCCC1)C(F)(F)F
InChIInChI=1S/C12H15F3/c1-3-11(12(13,14)15)8-10-7-5-4-6-9(10)2/h3,8H,1,4-7H2,2H3/b11-8+
InChIKeyDIDMTDKKVKBXEH-DHZHZOJOSA-N
MW216.25 g/mol
LogP4.55
Rot. Bonds2

About 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene

1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene (PubChem CID 144510626) has the molecular formula C12H15F3 and a molecular weight of 216.25 g/mol. Its IUPAC name is 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene.

Molecular Properties

Compound Name1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene
PubChem CID144510626
Molecular FormulaC12H15F3
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene
SMILESC=C/C(=C\C1=C(C)CCCC1)C(F)(F)F
InChIInChI=1S/C12H15F3/c1-3-11(12(13,14)15)8-10-7-5-4-6-9(10)2/h3,8H,1,4-7H2,2H3/b11-8+
InChIKeyDIDMTDKKVKBXEH-DHZHZOJOSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 54.55
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

1-ethenyl-2-methylcyclopentene
CID 123848216
(3E)-5-fluoro-5-methyl-3-(trifluoromethyl)hexa-1,3-diene
CID 162612401
6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine
CID 143188889
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
(1E,3E)-N-ethyl-4-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 142154552
ethane;1-methyl-2-[(1Z)-3-methylpenta-1,4-dienyl]cyclopentene
CID 144652064
methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
CID 13449438
1-methyl-2-(trifluoromethoxy)cyclohexene
CID 121263533
(3E,5E)-7-methyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 143576225
(3E)-5-ethyl-6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 163624463
(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile
CID 143930914
(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
CID 144911780

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene?
The IUPAC name of 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene (CID 144510626) is 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene.
What is the SMILES notation for 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene?
The canonical SMILES for 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene is C=C/C(=C\C1=C(C)CCCC1)C(F)(F)F.
What is the InChIKey of 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene?
The InChIKey is DIDMTDKKVKBXEH-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H15F3/c1-3-11(12(13,14)15)8-10-7-5-4-6-9(10)2/h3,8H,1,4-7H2,2H3/b11-8+.
What are the key properties of 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene?
1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene has a molecular weight of 216.25 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene is sourced from PubChem (CID 144510626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).