3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane

C19H33F3N2 — CID 172575287

IUPAC3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane
SMILESC=C(/C(C)=C(CC)\N=C(/CC#N)C(F)(F)F)C(C)C.CC.CCC
InChIInChI=1S/C14H19F3N2.C3H8.C2H6/c1-6-12(11(5)10(4)9(2)3)19-13(7-8-18)14(15,16)17;1-3-2;1-2/h9H,4,6-7H2,1-3,5H3;3H2,1-2H3;1-2H3/b12-11-,19-13+;;
InChIKeyJKZCWLGTAVDWOZ-HRNQZLEBSA-N
MW346.48 g/mol
LogP7.24
Rot. Bonds5

About 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane

3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane (PubChem CID 172575287) has the molecular formula C19H33F3N2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane.

Molecular Properties

Compound Name3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane
PubChem CID172575287
Molecular FormulaC19H33F3N2
Molecular Weight346.48 g/mol
Exact Mass346.26
IUPAC Name3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane
SMILESC=C(/C(C)=C(CC)\N=C(/CC#N)C(F)(F)F)C(C)C.CC.CCC
InChIInChI=1S/C14H19F3N2.C3H8.C2H6/c1-6-12(11(5)10(4)9(2)3)19-13(7-8-18)14(15,16)17;1-3-2;1-2/h9H,4,6-7H2,1-3,5H3;3H2,1-2H3;1-2H3/b12-11-,19-13+;;
InChIKeyJKZCWLGTAVDWOZ-HRNQZLEBSA-N
XLogP7.24
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.48
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane?
The IUPAC name of 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane (CID 172575287) is 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane.
What is the SMILES notation for 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane?
The canonical SMILES for 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane is C=C(/C(C)=C(CC)\N=C(/CC#N)C(F)(F)F)C(C)C.CC.CCC.
What is the InChIKey of 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane?
The InChIKey is JKZCWLGTAVDWOZ-HRNQZLEBSA-N. The full InChI is InChI=1S/C14H19F3N2.C3H8.C2H6/c1-6-12(11(5)10(4)9(2)3)19-13(7-8-18)14(15,16)17;1-3-2;1-2/h9H,4,6-7H2,1-3,5H3;3H2,1-2H3;1-2H3/b12-11-,19-13+;;.
What are the key properties of 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane?
3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane has a molecular weight of 346.48 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane is sourced from PubChem (CID 172575287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).