4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine

C21H22F3NO3S — CID 146510812

IUPAC4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine
SMILESCOc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C(F)(F)F)cc1)OS2
InChIInChI=1S/C21H22F3NO3S/c1-26-19-13-20-15(12-18(19)25-6-8-27-9-7-25)11-17(28-29-20)10-14-2-4-16(5-3-14)21(22,23)24/h2-5,12-13,17H,6-11H2,1H3
InChIKeyNWDUVRBQSYLWNJ-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.74
Rot. Bonds4

About 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine

4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine (PubChem CID 146510812) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine.

Molecular Properties

Compound Name4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine
PubChem CID146510812
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine
SMILESCOc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C(F)(F)F)cc1)OS2
InChIInChI=1S/C21H22F3NO3S/c1-26-19-13-20-15(12-18(19)25-6-8-27-9-7-25)11-17(28-29-20)10-14-2-4-16(5-3-14)21(22,23)24/h2-5,12-13,17H,6-11H2,1H3
InChIKeyNWDUVRBQSYLWNJ-UHFFFAOYSA-N
XLogP4.74
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one
CID 122429138
13-(4-ethyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88931619
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one
CID 123563564
5-methoxy-4-morpholin-4-yl-2-(trifluoromethyl)benzenediazonium chloride
CID 159987480
4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine;N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 143086063
4-[4-ethyl-2-(trifluoromethyl)phenyl]morpholine
CID 70672464
1-[2-(2-methoxyphenoxy)ethyl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 55695449
N,1-dimethylpiperidin-4-amine;6-methoxy-2-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one
CID 144806742
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577
2-(2-methoxy-5-methylphenyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 27667879
2-methoxy-N-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489196
4-[4-tert-butyl-2-(trifluoromethyl)phenyl]morpholine
CID 58525019

Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine?
The IUPAC name of 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine (CID 146510812) is 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine.
What is the SMILES notation for 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine?
The canonical SMILES for 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine is COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C(F)(F)F)cc1)OS2.
What is the InChIKey of 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine?
The InChIKey is NWDUVRBQSYLWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-26-19-13-20-15(12-18(19)25-6-8-27-9-7-25)11-17(28-29-20)10-14-2-4-16(5-3-14)21(22,23)24/h2-5,12-13,17H,6-11H2,1H3.
What are the key properties of 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine?
4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine has a molecular weight of 425.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine is sourced from PubChem (CID 146510812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).