4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine

C12H13ClF3NS — CID 129183066

IUPAC4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine
SMILESFC(F)(F)c1ccc(CCl)c(N2CCSCC2)c1
InChIInChI=1S/C12H13ClF3NS/c13-8-9-1-2-10(12(14,15)16)7-11(9)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2
InChIKeyYMFYIMUTUPBDMO-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.00
Rot. Bonds2

About 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine

4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine (PubChem CID 129183066) has the molecular formula C12H13ClF3NS and a molecular weight of 295.76 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine
PubChem CID129183066
Molecular FormulaC12H13ClF3NS
Molecular Weight295.76 g/mol
Exact Mass295.04
IUPAC Name4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine
SMILESFC(F)(F)c1ccc(CCl)c(N2CCSCC2)c1
InChIInChI=1S/C12H13ClF3NS/c13-8-9-1-2-10(12(14,15)16)7-11(9)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2
InChIKeyYMFYIMUTUPBDMO-UHFFFAOYSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]methanamine
CID 43528577
2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde
CID 129183063
2-thiomorpholin-4-yl-5-(trifluoromethyl)benzamide
CID 152584418
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane
CID 61419199
N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489159
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
CID 43365127

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine?
The IUPAC name of 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine (CID 129183066) is 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine?
The canonical SMILES for 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine is FC(F)(F)c1ccc(CCl)c(N2CCSCC2)c1.
What is the InChIKey of 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine?
The InChIKey is YMFYIMUTUPBDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NS/c13-8-9-1-2-10(12(14,15)16)7-11(9)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2.
What are the key properties of 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine?
4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine has a molecular weight of 295.76 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]thiomorpholine is sourced from PubChem (CID 129183066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).