(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine

C14H18F3NO3S — CID 169321219

IUPAC(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCS(=O)(=O)C[C@H]1CN[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)9-13-7-18-12(8-21-13)6-10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,18H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyFWNRSTRMTPHMHK-QWHCGFSZSA-N
MW337.36 g/mol
LogP1.65
Rot. Bonds4

About (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine

(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine (PubChem CID 169321219) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
PubChem CID169321219
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCS(=O)(=O)C[C@H]1CN[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C14H18F3NO3S/c1-22(19,20)9-13-7-18-12(8-21-13)6-10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,18H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyFWNRSTRMTPHMHK-QWHCGFSZSA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6R)-2-[[2-fluoro-4-(oxan-4-ylidenemethyl)phenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
CID 118223162
[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate
CID 118280652
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
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 135238485
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
1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
CID 158955494
1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
CID 158955495
tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
CID 169321182

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
The IUPAC name of (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine (CID 169321219) is (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine.
What is the SMILES notation for (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
The canonical SMILES for (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine is CS(=O)(=O)C[C@H]1CN[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
The InChIKey is FWNRSTRMTPHMHK-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-22(19,20)9-13-7-18-12(8-21-13)6-10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,18H,6-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine?
(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine has a molecular weight of 337.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 169321219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).