(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne

C18H22F4 — CID 174316638

IUPAC(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne
SMILESC#CC/C=C(\C)CCC(C)CC(/C=C(\C#C)CF)C(F)(F)F
InChIInChI=1S/C18H22F4/c1-5-7-8-14(3)9-10-15(4)11-17(18(20,21)22)12-16(6-2)13-19/h1-2,8,12,15,17H,7,9-11,13H2,3-4H3/b14-8+,16-12+
InChIKeyPNIGVCLZXUXBAS-WCDFYNJISA-N
MW314.37 g/mol
LogP5.47
Rot. Bonds8

About (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne

(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne (PubChem CID 174316638) has the molecular formula C18H22F4 and a molecular weight of 314.37 g/mol. Its IUPAC name is (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne.

Molecular Properties

Compound Name(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne
PubChem CID174316638
Molecular FormulaC18H22F4
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne
SMILESC#CC/C=C(\C)CCC(C)CC(/C=C(\C#C)CF)C(F)(F)F
InChIInChI=1S/C18H22F4/c1-5-7-8-14(3)9-10-15(4)11-17(18(20,21)22)12-16(6-2)13-19/h1-2,8,12,15,17H,7,9-11,13H2,3-4H3/b14-8+,16-12+
InChIKeyPNIGVCLZXUXBAS-WCDFYNJISA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.37
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne?
The IUPAC name of (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne (CID 174316638) is (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne.
What is the SMILES notation for (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne?
The canonical SMILES for (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne is C#CC/C=C(\C)CCC(C)CC(/C=C(\C#C)CF)C(F)(F)F.
What is the InChIKey of (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne?
The InChIKey is PNIGVCLZXUXBAS-WCDFYNJISA-N. The full InChI is InChI=1S/C18H22F4/c1-5-7-8-14(3)9-10-15(4)11-17(18(20,21)22)12-16(6-2)13-19/h1-2,8,12,15,17H,7,9-11,13H2,3-4H3/b14-8+,16-12+.
What are the key properties of (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne?
(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne has a molecular weight of 314.37 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne is sourced from PubChem (CID 174316638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).