(2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile

C16H19F3N2 — CID 156543765

IUPAC(2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC=C(C)/C(C#N)=C(\C=C(/C)N1CC2CC(C2)C1)C(F)(F)F
InChIInChI=1S/C16H19F3N2/c1-10(2)14(7-20)15(16(17,18)19)4-11(3)21-8-12-5-13(6-12)9-21/h4,12-13H,1,5-6,8-9H2,2-3H3/b11-4+,15-14+
InChIKeyOLFXXNWSRVEGCG-GKVQQRSZSA-N
MW296.34 g/mol
LogP4.19
Rot. Bonds3

About (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 156543765) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID156543765
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name(2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC=C(C)/C(C#N)=C(\C=C(/C)N1CC2CC(C2)C1)C(F)(F)F
InChIInChI=1S/C16H19F3N2/c1-10(2)14(7-20)15(16(17,18)19)4-11(3)21-8-12-5-13(6-12)9-21/h4,12-13H,1,5-6,8-9H2,2-3H3/b11-4+,15-14+
InChIKeyOLFXXNWSRVEGCG-GKVQQRSZSA-N
XLogP4.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 156543765) is (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile is C=C(C)/C(C#N)=C(\C=C(/C)N1CC2CC(C2)C1)C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is OLFXXNWSRVEGCG-GKVQQRSZSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-10(2)14(7-20)15(16(17,18)19)4-11(3)21-8-12-5-13(6-12)9-21/h4,12-13H,1,5-6,8-9H2,2-3H3/b11-4+,15-14+.
What are the key properties of (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 296.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(3-azabicyclo[3.1.1]heptan-3-yl)-2-prop-1-en-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 156543765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).