6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile

C14H19F3N2O — CID 57305440

IUPAC6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile
SMILESCC1CC(CN2CCOCC2)(C(F)(F)F)CC=C1C#N
InChIInChI=1S/C14H19F3N2O/c1-11-8-13(14(15,16)17,3-2-12(11)9-18)10-19-4-6-20-7-5-19/h2,11H,3-8,10H2,1H3
InChIKeyYBFHRCDXFHYCJI-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.75
Rot. Bonds2

About 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile

6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile (PubChem CID 57305440) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile
PubChem CID57305440
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile
SMILESCC1CC(CN2CCOCC2)(C(F)(F)F)CC=C1C#N
InChIInChI=1S/C14H19F3N2O/c1-11-8-13(14(15,16)17,3-2-12(11)9-18)10-19-4-6-20-7-5-19/h2,11H,3-8,10H2,1H3
InChIKeyYBFHRCDXFHYCJI-UHFFFAOYSA-N
XLogP2.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile?
The IUPAC name of 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile (CID 57305440) is 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile.
What is the SMILES notation for 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile?
The canonical SMILES for 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile is CC1CC(CN2CCOCC2)(C(F)(F)F)CC=C1C#N.
What is the InChIKey of 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile?
The InChIKey is YBFHRCDXFHYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-11-8-13(14(15,16)17,3-2-12(11)9-18)10-19-4-6-20-7-5-19/h2,11H,3-8,10H2,1H3.
What are the key properties of 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile?
6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile has a molecular weight of 288.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(morpholin-4-ylmethyl)-4-(trifluoromethyl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 57305440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).