2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile

C12H11F3N2O — CID 150740852

IUPAC2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCO[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11-8-17(5-6-18-11)10-4-2-1-3-9(10)7-16/h1-4,11H,5-6,8H2/t11-/m0/s1
InChIKeyJTUXDVRBHXUJPD-NSHDSACASA-N
MW256.23 g/mol
LogP2.33
Rot. Bonds1

About 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile

2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile (PubChem CID 150740852) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile
PubChem CID150740852
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCO[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11-8-17(5-6-18-11)10-4-2-1-3-9(10)7-16/h1-4,11H,5-6,8H2/t11-/m0/s1
InChIKeyJTUXDVRBHXUJPD-NSHDSACASA-N
XLogP2.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile (CID 150740852) is 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile is N#Cc1ccccc1N1CCO[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile?
The InChIKey is JTUXDVRBHXUJPD-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)11-8-17(5-6-18-11)10-4-2-1-3-9(10)7-16/h1-4,11H,5-6,8H2/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile?
2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile has a molecular weight of 256.23 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 150740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).