2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine

C14H18F3NO2S — CID 170361460

IUPAC2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCS(=O)CC1CNC(Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C14H18F3NO2S/c1-21(19)9-13-7-18-12(8-20-13)6-10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,18H,6-9H2,1H3
InChIKeyNAXBOYYYNZIMBD-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.98
Rot. Bonds4

About 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine

2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine (PubChem CID 170361460) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
PubChem CID170361460
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCS(=O)CC1CNC(Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C14H18F3NO2S/c1-21(19)9-13-7-18-12(8-20-13)6-10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,18H,6-9H2,1H3
InChIKeyNAXBOYYYNZIMBD-UHFFFAOYSA-N
XLogP1.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(Trifluoromethyl)phenyl]methyl]morpholine
CID 82294585
N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417113
N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
CID 118417114
2-(Fluoromethyl)-5-[(4-methylphenyl)methyl]morpholine
CID 156031535
2-(1-Fluoroethyl)-5-[(4-methylphenyl)methyl]morpholine
CID 156031578
1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
CID 157220059
1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
CID 157220060
tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
CID 169321182
tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
CID 169321211
(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 169321219
(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid
CID 170308593
(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid
CID 170308638

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
The IUPAC name of 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine (CID 170361460) is 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine.
What is the SMILES notation for 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
The canonical SMILES for 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine is CS(=O)CC1CNC(Cc2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
The InChIKey is NAXBOYYYNZIMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-21(19)9-13-7-18-12(8-20-13)6-10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,18H,6-9H2,1H3.
What are the key properties of 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine has a molecular weight of 321.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 170361460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).