(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile

C13H13F3N2O — CID 1487174

IUPAC(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#C[C@H](c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)18-4-6-19-7-5-18/h1-3,8,12H,4-7H2/t12-/m1/s1
InChIKeyIKAJGOMEIIUHAG-GFCCVEGCSA-N
MW270.25 g/mol
LogP2.60
Rot. Bonds2

About (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile

(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 1487174) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID1487174
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#C[C@H](c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)18-4-6-19-7-5-18/h1-3,8,12H,4-7H2/t12-/m1/s1
InChIKeyIKAJGOMEIIUHAG-GFCCVEGCSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 1487174) is (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#C[C@H](c1cccc(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is IKAJGOMEIIUHAG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)18-4-6-19-7-5-18/h1-3,8,12H,4-7H2/t12-/m1/s1.
What are the key properties of (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile?
(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 1487174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).