4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine

C18H17F3N2O2S — CID 160742559

IUPAC4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-12-15(11-13-3-5-14(6-4-13)25-18(19,20)21)16(22-2)17(26-12)23-7-9-24-10-8-23/h3-6H,7-11H2,1H3
InChIKeyQYPFLLANFMEIPT-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.93
Rot. Bonds4

About 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine

4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine (PubChem CID 160742559) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine
PubChem CID160742559
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-12-15(11-13-3-5-14(6-4-13)25-18(19,20)21)16(22-2)17(26-12)23-7-9-24-10-8-23/h3-6H,7-11H2,1H3
InChIKeyQYPFLLANFMEIPT-UHFFFAOYSA-N
XLogP4.93
TPSA26.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine
CID 157334712
4-(3-methylphenyl)morpholine;1-propyl-4-(trifluoromethoxy)benzene
CID 176686247
4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022836
4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589355
6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-amine
CID 122282584
6-methyl-2-morpholin-4-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine
CID 166120192
4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385817
N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]morpholine-4-carboximidamide
CID 75493971
N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 122353733
6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52898635
3-(4-methylphenyl)-4-morpholin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110571547
(2R)-2-morpholin-4-yl-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 30114876

Frequently Asked Questions

What is the IUPAC name of 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine (CID 160742559) is 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine?
The InChIKey is QYPFLLANFMEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-12-15(11-13-3-5-14(6-4-13)25-18(19,20)21)16(22-2)17(26-12)23-7-9-24-10-8-23/h3-6H,7-11H2,1H3.
What are the key properties of 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine?
4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine has a molecular weight of 382.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 160742559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).