4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile

C13H13F3N2O — CID 78946009

IUPAC4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-3-1-10(2-4-11)8-18-5-6-19-12(7-17)9-18/h1-4,12H,5-6,8-9H2
InChIKeyBUAZCJAPIZLIOT-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.43
Rot. Bonds2

About 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile

4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile (PubChem CID 78946009) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
PubChem CID78946009
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-3-1-10(2-4-11)8-18-5-6-19-12(7-17)9-18/h1-4,12H,5-6,8-9H2
InChIKeyBUAZCJAPIZLIOT-UHFFFAOYSA-N
XLogP2.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-cyanomorpholin-4-yl)methyl]phenyl]acetohydrazide
CID 105352027
N-[4-[[(2R)-2-cyanomorpholin-4-yl]methyl]phenyl]methanesulfonamide
CID 95621715
4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
CID 113335147
4-[(2-cyano-4-pyridinyl)methyl]morpholine-2-carbonitrile
CID 79674868
4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 78946188
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 157385252
(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 97316076
thiomorpholin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanone
CID 146078359
4-[[2-(aminomethyl)morpholin-4-yl]methyl]benzonitrile
CID 14881842
4-[(5-ethylthiophen-2-yl)methyl]morpholine-2-carbonitrile
CID 79674102
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile (CID 78946009) is 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile is N#CC1CN(Cc2ccc(C(F)(F)F)cc2)CCO1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile?
The InChIKey is BUAZCJAPIZLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)11-3-1-10(2-4-11)8-18-5-6-19-12(7-17)9-18/h1-4,12H,5-6,8-9H2.
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile?
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 78946009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).