N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide

C14H17F3N2OS — CID 82897273

IUPACN-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide
SMILESCC(NC(=O)C1CSCCN1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-9(19-13(20)12-8-21-6-5-18-12)10-3-2-4-11(7-10)14(15,16)17/h2-4,7,9,12,18H,5-6,8H2,1H3,(H,19,20)
InChIKeyISXZGTSZOCJUKD-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.59
Rot. Bonds3

About N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide

N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide (PubChem CID 82897273) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide
PubChem CID82897273
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC NameN-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide
SMILESCC(NC(=O)C1CSCCN1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-9(19-13(20)12-8-21-6-5-18-12)10-3-2-4-11(7-10)14(15,16)17/h2-4,7,9,12,18H,5-6,8H2,1H3,(H,19,20)
InChIKeyISXZGTSZOCJUKD-UHFFFAOYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidine-4-carboxamide
CID 43709502
cis-(1S,2R)-2-methyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51968750
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056
N-[1-[3-(trifluoromethyl)phenyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119686341
N-[(1S)-1-(2-methylphenyl)ethyl]thiomorpholine-3-carboxamide
CID 82916802
2-thiomorpholin-3-yl-N-[3-[3-(trifluoromethyl)phenyl]butyl]acetamide
CID 119940303
3-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 66009151
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
N-[1-(4-tert-butylphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 43699491
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825
3-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119686309
N-[1-(1,3-thiazol-2-yl)ethyl]thiomorpholine-3-carboxamide
CID 82915947

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide (CID 82897273) is N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide is CC(NC(=O)C1CSCCN1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide?
The InChIKey is ISXZGTSZOCJUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-9(19-13(20)12-8-21-6-5-18-12)10-3-2-4-11(7-10)14(15,16)17/h2-4,7,9,12,18H,5-6,8H2,1H3,(H,19,20).
What are the key properties of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide?
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide has a molecular weight of 318.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82897273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).