4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 43613334

IUPAC4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCC1COCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O/c1-2-11-9-20-6-5-19(11)12-4-3-10(8-18)13(7-12)14(15,16)17/h3-4,7,11H,2,5-6,9H2,1H3
InChIKeyCPWWKQLUSQPZDF-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.19
Rot. Bonds2

About 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile

4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 43613334) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID43613334
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCC1COCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O/c1-2-11-9-20-6-5-19(11)12-4-3-10(8-18)13(7-12)14(15,16)17/h3-4,7,11H,2,5-6,9H2,1H3
InChIKeyCPWWKQLUSQPZDF-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 80507061
4-[(5R)-5-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611048
4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334664
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
(1R)-1-[4-(3-ethylmorpholin-4-yl)phenyl]ethanol
CID 78939798
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518
4-[4-(bromomethyl)phenyl]-3-ethylmorpholine
CID 107080615
4-(3-ethylmorpholin-4-yl)benzenecarbothioamide
CID 43613424
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
5-amino-2-(3-ethylmorpholin-4-yl)pyridine-3-carbonitrile
CID 54860718
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile (CID 43613334) is 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile is CCC1COCCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CPWWKQLUSQPZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-2-11-9-20-6-5-19(11)12-4-3-10(8-18)13(7-12)14(15,16)17/h3-4,7,11H,2,5-6,9H2,1H3.
What are the key properties of 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43613334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).