4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid

C13H14F3NO2S — CID 82905294

IUPAC4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-4-2-1-3-9(10)7-17-5-6-20-8-11(17)12(18)19/h1-4,11H,5-8H2,(H,18,19)
InChIKeyGKXIEWBYJKSKAK-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.71
Rot. Bonds3

About 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid

4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905294) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
PubChem CID82905294
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-4-2-1-3-9(10)7-17-5-6-20-8-11(17)12(18)19/h1-4,11H,5-8H2,(H,18,19)
InChIKeyGKXIEWBYJKSKAK-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82909459
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842
(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 158650976
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
4-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 22369510
4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906393
methyl 4-[[2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxylate
CID 115670698
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid (CID 82905294) is 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is GKXIEWBYJKSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)10-4-2-1-3-9(10)7-17-5-6-20-8-11(17)12(18)19/h1-4,11H,5-8H2,(H,18,19).
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid?
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).