2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen

C15H21F3N2 — CID 163243854

IUPAC2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen
SMILESC=C/C=C(\C=C)[C@@H](C)NC(C#N)CC1(C(F)(F)F)CC1.[H][H]
InChIInChI=1S/C15H19F3N2.H2/c1-4-6-12(5-2)11(3)20-13(10-19)9-14(7-8-14)15(16,17)18;/h4-6,11,13,20H,1-2,7-9H2,3H3;1H/b12-6+;/t11-,13?;/m1./s1
InChIKeyJLTQDHCMSOIFEH-BGRPDMQESA-N
MW286.34 g/mol
LogP4.13
Rot. Bonds7

About 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen

2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen (PubChem CID 163243854) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen
PubChem CID163243854
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen
SMILESC=C/C=C(\C=C)[C@@H](C)NC(C#N)CC1(C(F)(F)F)CC1.[H][H]
InChIInChI=1S/C15H19F3N2.H2/c1-4-6-12(5-2)11(3)20-13(10-19)9-14(7-8-14)15(16,17)18;/h4-6,11,13,20H,1-2,7-9H2,3H3;1H/b12-6+;/t11-,13?;/m1./s1
InChIKeyJLTQDHCMSOIFEH-BGRPDMQESA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen?
The IUPAC name of 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen (CID 163243854) is 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen.
What is the SMILES notation for 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen?
The canonical SMILES for 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen is C=C/C=C(\C=C)[C@@H](C)NC(C#N)CC1(C(F)(F)F)CC1.[H][H].
What is the InChIKey of 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen?
The InChIKey is JLTQDHCMSOIFEH-BGRPDMQESA-N. The full InChI is InChI=1S/C15H19F3N2.H2/c1-4-6-12(5-2)11(3)20-13(10-19)9-14(7-8-14)15(16,17)18;/h4-6,11,13,20H,1-2,7-9H2,3H3;1H/b12-6+;/t11-,13?;/m1./s1.
What are the key properties of 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen?
2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen has a molecular weight of 286.34 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile;molecular hydrogen is sourced from PubChem (CID 163243854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).