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

C14H19F3N2 — CID 172575288

IUPAC3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile
SMILESC=C(/C(C)=C(CC)\N=C(/CC#N)C(F)(F)F)C(C)C
InChIInChI=1S/C14H19F3N2/c1-6-12(11(5)10(4)9(2)3)19-13(7-8-18)14(15,16)17/h9H,4,6-7H2,1-3,5H3/b12-11-,19-13+
InChIKeyMUGOAZNPEFTJJA-FXGFNZPXSA-N
MW272.31 g/mol
LogP4.80
Rot. Bonds5

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

3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile (PubChem CID 172575288) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile
PubChem CID172575288
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile
SMILESC=C(/C(C)=C(CC)\N=C(/CC#N)C(F)(F)F)C(C)C
InChIInChI=1S/C14H19F3N2/c1-6-12(11(5)10(4)9(2)3)19-13(7-8-18)14(15,16)17/h9H,4,6-7H2,1-3,5H3/b12-11-,19-13+
InChIKeyMUGOAZNPEFTJJA-FXGFNZPXSA-N
XLogP4.80
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.80
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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Related Compounds

3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile;ethane;propane
CID 172575287
ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
CID 172575393
7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
CID 172575394

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?
The IUPAC name of 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile (CID 172575288) is 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile.
What is the SMILES notation for 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile?
The canonical SMILES for 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile is C=C(/C(C)=C(CC)\N=C(/CC#N)C(F)(F)F)C(C)C.
What is the InChIKey of 3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile?
The InChIKey is MUGOAZNPEFTJJA-FXGFNZPXSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-6-12(11(5)10(4)9(2)3)19-13(7-8-18)14(15,16)17/h9H,4,6-7H2,1-3,5H3/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?
3-[(Z)-4,6-dimethyl-5-methylidenehept-3-en-3-yl]imino-4,4,4-trifluorobutanenitrile has a molecular weight of 272.31 g/mol, XLogP of 4.80, 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 is sourced from PubChem (CID 172575288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).