2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile

C13H17F3N2O — CID 142463411

IUPAC2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile
SMILESCOC(CC(C#N)NCC1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-19-12(13(14,15)16)7-11(8-17)18-9-10-5-3-2-4-6-10/h2-3,5,11-12,18H,4,6-7,9H2,1H3
InChIKeySURCFGDJZXLOHP-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.71
Rot. Bonds6

About 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile

2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile (PubChem CID 142463411) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile
PubChem CID142463411
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile
SMILESCOC(CC(C#N)NCC1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-19-12(13(14,15)16)7-11(8-17)18-9-10-5-3-2-4-6-10/h2-3,5,11-12,18H,4,6-7,9H2,1H3
InChIKeySURCFGDJZXLOHP-UHFFFAOYSA-N
XLogP2.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile (CID 142463411) is 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile is COC(CC(C#N)NCC1=CC=CCC1)C(F)(F)F.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile?
The InChIKey is SURCFGDJZXLOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-12(13(14,15)16)7-11(8-17)18-9-10-5-3-2-4-6-10/h2-3,5,11-12,18H,4,6-7,9H2,1H3.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile?
2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile has a molecular weight of 274.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethylamino)-5,5,5-trifluoro-4-methoxypentanenitrile is sourced from PubChem (CID 142463411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).