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

C12H16ClF3 — CID 126661214

IUPAC(3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C(C)=C(Cl)\C(=C/C)C(C)C)C(F)(F)F
InChIInChI=1S/C12H16ClF3/c1-6-10(7(2)3)11(13)8(4)9(5)12(14,15)16/h6-7H,5H2,1-4H3/b10-6-,11-8+
InChIKeyBCLJOBOLDBDKMN-YANFREPOSA-N
MW252.71 g/mol
LogP5.22
Rot. Bonds3

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

(3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene (PubChem CID 126661214) has the molecular formula C12H16ClF3 and a molecular weight of 252.71 g/mol. Its IUPAC name is (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene
PubChem CID126661214
Molecular FormulaC12H16ClF3
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name(3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C(C)=C(Cl)\C(=C/C)C(C)C)C(F)(F)F
InChIInChI=1S/C12H16ClF3/c1-6-10(7(2)3)11(13)8(4)9(5)12(14,15)16/h6-7H,5H2,1-4H3/b10-6-,11-8+
InChIKeyBCLJOBOLDBDKMN-YANFREPOSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.71
LogP ≤ 55.22
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 (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene (CID 126661214) is (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene is C=C(/C(C)=C(Cl)\C(=C/C)C(C)C)C(F)(F)F.
What is the InChIKey of (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene?
The InChIKey is BCLJOBOLDBDKMN-YANFREPOSA-N. The full InChI is InChI=1S/C12H16ClF3/c1-6-10(7(2)3)11(13)8(4)9(5)12(14,15)16/h6-7H,5H2,1-4H3/b10-6-,11-8+.
What are the key properties of (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene?
(3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene has a molecular weight of 252.71 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 126661214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).