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

C15H19F3N2 — CID 163243855

IUPAC2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
SMILESC=C/C=C(\C=C)[C@@H](C)NC(C#N)CC1(C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2/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/b12-6+/t11-,13?/m1/s1
InChIKeyAGACDDUASDCQOQ-CXLAJMNYSA-N
MW284.33 g/mol
LogP3.89
Rot. Bonds7

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

2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile (PubChem CID 163243855) has the molecular formula C15H19F3N2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile.

Molecular Properties

Compound Name2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
PubChem CID163243855
Molecular FormulaC15H19F3N2
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile
SMILESC=C/C=C(\C=C)[C@@H](C)NC(C#N)CC1(C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2/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/b12-6+/t11-,13?/m1/s1
InChIKeyAGACDDUASDCQOQ-CXLAJMNYSA-N
XLogP3.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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?
The IUPAC name of 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile (CID 163243855) is 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile.
What is the SMILES notation for 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The canonical SMILES for 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile is C=C/C=C(\C=C)[C@@H](C)NC(C#N)CC1(C(F)(F)F)CC1.
What is the InChIKey of 2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The InChIKey is AGACDDUASDCQOQ-CXLAJMNYSA-N. The full InChI is InChI=1S/C15H19F3N2/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/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?
2-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-3-[1-(trifluoromethyl)cyclopropyl]propanenitrile has a molecular weight of 284.33 g/mol, XLogP of 3.89, 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 is sourced from PubChem (CID 163243855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).