4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine

C21H22F3NOS — CID 142106432

IUPAC4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine
SMILESCC1CC1c1ccc(Sc2cccc(N3CCOCC3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NOS/c1-14-11-18(14)15-5-6-20(19(12-15)21(22,23)24)27-17-4-2-3-16(13-17)25-7-9-26-10-8-25/h2-6,12-14,18H,7-11H2,1H3
InChIKeyOIGWAWUJOCEUDY-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.82
Rot. Bonds4

About 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine

4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine (PubChem CID 142106432) has the molecular formula C21H22F3NOS and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine
PubChem CID142106432
Molecular FormulaC21H22F3NOS
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine
SMILESCC1CC1c1ccc(Sc2cccc(N3CCOCC3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NOS/c1-14-11-18(14)15-5-6-20(19(12-15)21(22,23)24)27-17-4-2-3-16(13-17)25-7-9-26-10-8-25/h2-6,12-14,18H,7-11H2,1H3
InChIKeyOIGWAWUJOCEUDY-UHFFFAOYSA-N
XLogP5.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(1S,2S)-2-methylcyclopropyl]phenyl]morpholine
CID 166443931
2-(3-morpholin-4-ylphenyl)propan-2-amine
CID 96607858
1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54436839
2-methyl-1-(2-methylcyclopropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111961550
(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 11026764
methane;(3S)-3-methyl-4-(3-morpholin-4-ylphenyl)morpholine
CID 145463706
4-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282517
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
4-(3-piperidin-4-ylphenyl)morpholine
CID 117368717
1-[3-(trifluoromethylsulfanyl)phenyl]piperazine
CID 3016557
4-[4-tert-butyl-2-(trifluoromethyl)phenyl]morpholine
CID 58525019
methyl 5-morpholin-4-yl-2-[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 134033515

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine?
The IUPAC name of 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine (CID 142106432) is 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine.
What is the SMILES notation for 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine?
The canonical SMILES for 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine is CC1CC1c1ccc(Sc2cccc(N3CCOCC3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine?
The InChIKey is OIGWAWUJOCEUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NOS/c1-14-11-18(14)15-5-6-20(19(12-15)21(22,23)24)27-17-4-2-3-16(13-17)25-7-9-26-10-8-25/h2-6,12-14,18H,7-11H2,1H3.
What are the key properties of 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine?
4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine has a molecular weight of 393.47 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylcyclopropyl)-2-(trifluoromethyl)phenyl]sulfanylphenyl]morpholine is sourced from PubChem (CID 142106432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).