4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine

C12H14F3NS — CID 792495

IUPAC4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
SMILESFC(F)(F)c1cccc(CN2CCSCC2)c1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)11-3-1-2-10(8-11)9-16-4-6-17-7-5-16/h1-3,8H,4-7,9H2
InChIKeyRCCWZWJLILTAEV-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.25
Rot. Bonds2

About 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine

4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine (PubChem CID 792495) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
PubChem CID792495
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
SMILESFC(F)(F)c1cccc(CN2CCSCC2)c1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)11-3-1-2-10(8-11)9-16-4-6-17-7-5-16/h1-3,8H,4-7,9H2
InChIKeyRCCWZWJLILTAEV-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Methylbenzyl)thiomorpholine
CID 785812
4-(3-Methylbenzyl)thiomorpholine
CID 792738
4-(4-Isopropylbenzyl)thiomorpholine
CID 792753
4-(4-Ethylbenzyl)thiomorpholine
CID 792772
4-(3-Fluorobenzyl)thiomorpholine
CID 1377206
4-Benzylthiomorpholine 1,1-Dioxide
CID 318454
4-(2,5-Dimethylbenzyl)thiomorpholine
CID 1377102
4-[3-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3325305
4-[2-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3837112
4-(3,4-Difluorobenzyl)thiomorpholine
CID 792677
Phenyl(thiomorpholin-4-yl)methanethione
CID 2732568
4-(4-Fluorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767991

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine (CID 792495) is 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine is FC(F)(F)c1cccc(CN2CCSCC2)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
The InChIKey is RCCWZWJLILTAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)11-3-1-2-10(8-11)9-16-4-6-17-7-5-16/h1-3,8H,4-7,9H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine has a molecular weight of 261.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine is sourced from PubChem (CID 792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).