3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile

C14H15F3N2O3S — CID 170692913

IUPAC3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2C(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C14H15F3N2O3S/c1-9-7-19(8-10(2)22-9)23(20,21)13-5-11(6-18)3-4-12(13)14(15,16)17/h3-5,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyFANJHPZSFOIUAG-AOOOYVTPSA-N
MW348.35 g/mol
LogP2.37
Rot. Bonds2

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile (PubChem CID 170692913) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile
PubChem CID170692913
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2C(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C14H15F3N2O3S/c1-9-7-19(8-10(2)22-9)23(20,21)13-5-11(6-18)3-4-12(13)14(15,16)17/h3-5,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyFANJHPZSFOIUAG-AOOOYVTPSA-N
XLogP2.37
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile (CID 170692913) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile is C[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2C(F)(F)F)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is FANJHPZSFOIUAG-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-9-7-19(8-10(2)22-9)23(20,21)13-5-11(6-18)3-4-12(13)14(15,16)17/h3-5,9-10H,7-8H2,1-2H3/t9-,10+.
What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile?
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 348.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170692913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).