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

C13H15F3N2OS — CID 47239790

IUPACN-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)11-3-1-2-10(8-11)9-17-12(19)18-4-6-20-7-5-18/h1-3,8H,4-7,9H2,(H,17,19)
InChIKeyGZYQQYKJKAZYRN-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.96
Rot. Bonds2

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

N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 47239790) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID47239790
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC NameN-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)11-3-1-2-10(8-11)9-17-12(19)18-4-6-20-7-5-18/h1-3,8H,4-7,9H2,(H,17,19)
InChIKeyGZYQQYKJKAZYRN-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(Trifluoromethyl)benzyl]thiomorpholine
CID 792495
N4-(2-[[3-(trifluoromethyl)benzyl]thio]ethyl)thiomorpholine-4-carboxamide
CID 609524
2-Phenyl-2-(trifluoromethyl)-2,3,6,7,8,9-hexahydro-4H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 2997744
4-benzyl-N-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 172437883
N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 42924539
N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide
CID 123208119
4-[3-(Trifluoromethyl)benzyl]-3,5-thiomorpholinedione
CID 1478957
N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 30260035
N-(4-fluorobenzyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 45505456
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]thiomorpholine-4-carboxamide
CID 71862958
N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 124618033
N-[3-(trifluoromethyl)benzyl]urea
CID 1487508

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide (CID 47239790) is N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)N1CCSCC1.
What is the InChIKey of N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is GZYQQYKJKAZYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-13(15,16)11-3-1-2-10(8-11)9-17-12(19)18-4-6-20-7-5-18/h1-3,8H,4-7,9H2,(H,17,19).
What are the key properties of N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide?
N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 304.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 47239790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).