tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate

C16H24F3NO2S — CID 177018485

IUPACtert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate
SMILESCCC(Cc1sc(C(F)(F)F)cc1C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3NO2S/c1-7-11(20(6)14(21)22-15(3,4)5)9-12-10(2)8-13(23-12)16(17,18)19/h8,11H,7,9H2,1-6H3
InChIKeyHAJLGWLWLBLNSL-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate (PubChem CID 177018485) has the molecular formula C16H24F3NO2S and a molecular weight of 351.43 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate
PubChem CID177018485
Molecular FormulaC16H24F3NO2S
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC Nametert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate
SMILESCCC(Cc1sc(C(F)(F)F)cc1C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3NO2S/c1-7-11(20(6)14(21)22-15(3,4)5)9-12-10(2)8-13(23-12)16(17,18)19/h8,11H,7,9H2,1-6H3
InChIKeyHAJLGWLWLBLNSL-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate 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

2-(1-Trifluoromethyl-vinyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934025
Ethyl 2-(1,1,1-trifluoropropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934183
ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934185
Ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934306
Tert-butyl 2-[2-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474323
Tert-butyl 2-(4-fluorophenyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474387
Ethyl 2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 90296567
Tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]piperidine-1-carboxylate
CID 132221512
tert-butyl 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104
tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139530024
Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
CID 169138551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate (CID 177018485) is tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate is CCC(Cc1sc(C(F)(F)F)cc1C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate?
The InChIKey is HAJLGWLWLBLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2S/c1-7-11(20(6)14(21)22-15(3,4)5)9-12-10(2)8-13(23-12)16(17,18)19/h8,11H,7,9H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate has a molecular weight of 351.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 177018485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).