4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid

C13H13FN2O2S — CID 107118842

IUPAC4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1cccc(CN2CCSCC2C(=O)O)c1F
InChIInChI=1S/C13H13FN2O2S/c14-12-9(6-15)2-1-3-10(12)7-16-4-5-19-8-11(16)13(17)18/h1-3,11H,4-5,7-8H2,(H,17,18)
InChIKeyQCKRJHHORPWHIQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.70
Rot. Bonds3

About 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid

4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 107118842) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID107118842
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1cccc(CN2CCSCC2C(=O)O)c1F
InChIInChI=1S/C13H13FN2O2S/c14-12-9(6-15)2-1-3-10(12)7-16-4-5-19-8-11(16)13(17)18/h1-3,11H,4-5,7-8H2,(H,17,18)
InChIKeyQCKRJHHORPWHIQ-UHFFFAOYSA-N
XLogP1.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82909459
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide
CID 107118999
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331
4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
CID 82906580
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid (CID 107118842) is 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid is N#Cc1cccc(CN2CCSCC2C(=O)O)c1F.
What is the InChIKey of 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is QCKRJHHORPWHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-12-9(6-15)2-1-3-10(12)7-16-4-5-19-8-11(16)13(17)18/h1-3,11H,4-5,7-8H2,(H,17,18).
What are the key properties of 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 107118842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).