(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene

C12H14F6 — CID 162429980

IUPAC(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C(=C(\C=C/C)C(F)(F)F)C(C)C)C(F)(F)F
InChIInChI=1S/C12H14F6/c1-5-6-9(12(16,17)18)10(7(2)3)8(4)11(13,14)15/h5-7H,4H2,1-3H3/b6-5-,10-9+
InChIKeyZHIOODNADSDXFI-MLCWLASSSA-N
MW272.23 g/mol
LogP5.20
Rot. Bonds3

About (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene

(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene (PubChem CID 162429980) has the molecular formula C12H14F6 and a molecular weight of 272.23 g/mol. Its IUPAC name is (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene
PubChem CID162429980
Molecular FormulaC12H14F6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C(=C(\C=C/C)C(F)(F)F)C(C)C)C(F)(F)F
InChIInChI=1S/C12H14F6/c1-5-6-9(12(16,17)18)10(7(2)3)8(4)11(13,14)15/h5-7H,4H2,1-3H3/b6-5-,10-9+
InChIKeyZHIOODNADSDXFI-MLCWLASSSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.23
LogP ≤ 55.20
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

N-[(1Z,3Z)-1-chloro-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
CID 162583769
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
(2E,5Z)-8-methyl-4,7-dimethylidenenona-2,5-diene;hydroiodide
CID 143788216
3-methyl-2-[(Z)-prop-1-enyl]sulfanylbut-1-ene
CID 126523735
(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane
CID 143601857
ethane;(2E,4Z)-3-(trifluoromethyl)hexa-2,4-diene
CID 144657278
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
(Z)-2-methyl-N-(3-methylbut-1-en-2-yl)hex-4-en-3-imine
CID 130348007
(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one
CID 102121795
4-amino-2-(trifluoromethyl)pent-1-en-3-one
CID 130564993
(2Z,4E)-7-fluoro-5,7-dimethyl-6-methylidene-4-prop-1-en-2-ylocta-2,4-diene
CID 166995937
(3Z,5Z)-3,4-difluoro-2-methylhepta-1,3,5-triene
CID 143399324

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene (CID 162429980) is (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene is C=C(/C(=C(\C=C/C)C(F)(F)F)C(C)C)C(F)(F)F.
What is the InChIKey of (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene?
The InChIKey is ZHIOODNADSDXFI-MLCWLASSSA-N. The full InChI is InChI=1S/C12H14F6/c1-5-6-9(12(16,17)18)10(7(2)3)8(4)11(13,14)15/h5-7H,4H2,1-3H3/b6-5-,10-9+.
What are the key properties of (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene?
(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene has a molecular weight of 272.23 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 162429980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).