ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene

C24H38F6 — CID 143793205

IUPACethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
SMILESC=C/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.CC.CC.CC.CC
InChIInChI=1S/C16H14F6.4C2H6/c1-3-5-9-12(4-2)14(15(17,18)19,16(20,21)22)13-10-7-6-8-11-13;4*1-2/h3-11H,1H2,2H3;4*1-2H3/b9-5-,12-4+;;;;
InChIKeyOALYROOGGVNEMK-APXGACHXSA-N
MW440.56 g/mol
LogP9.84
Rot. Bonds4

About ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene

ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene (PubChem CID 143793205) has the molecular formula C24H38F6 and a molecular weight of 440.56 g/mol. Its IUPAC name is ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene.

Molecular Properties

Compound Nameethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
PubChem CID143793205
Molecular FormulaC24H38F6
Molecular Weight440.56 g/mol
Exact Mass440.29
IUPAC Nameethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
SMILESC=C/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.CC.CC.CC.CC
InChIInChI=1S/C16H14F6.4C2H6/c1-3-5-9-12(4-2)14(15(17,18)19,16(20,21)22)13-10-7-6-8-11-13;4*1-2/h3-11H,1H2,2H3;4*1-2H3/b9-5-,12-4+;;;;
InChIKeyOALYROOGGVNEMK-APXGACHXSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
The IUPAC name of ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene (CID 143793205) is ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene.
What is the SMILES notation for ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
The canonical SMILES for ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene is C=C/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.CC.CC.CC.CC.
What is the InChIKey of ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
The InChIKey is OALYROOGGVNEMK-APXGACHXSA-N. The full InChI is InChI=1S/C16H14F6.4C2H6/c1-3-5-9-12(4-2)14(15(17,18)19,16(20,21)22)13-10-7-6-8-11-13;4*1-2/h3-11H,1H2,2H3;4*1-2H3/b9-5-,12-4+;;;;.
What are the key properties of ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene has a molecular weight of 440.56 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene is sourced from PubChem (CID 143793205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).