N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide

C17H26F3NO2S — CID 143336299

IUPACN-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(CCOCS(C)(C)C(C)(C)C)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H26F3NO2S/c1-17(2,3)24(5,6)11-23-10-9-21(4)16(22)12-7-8-13(18)15(20)14(12)19/h7-8H,9-11H2,1-6H3
InChIKeyBNCWAVCFCKPDGN-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.01
Rot. Bonds6

About N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide

N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide (PubChem CID 143336299) has the molecular formula C17H26F3NO2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide
PubChem CID143336299
Molecular FormulaC17H26F3NO2S
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC NameN-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(CCOCS(C)(C)C(C)(C)C)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H26F3NO2S/c1-17(2,3)24(5,6)11-23-10-9-21(4)16(22)12-7-8-13(18)15(20)14(12)19/h7-8H,9-11H2,1-6H3
InChIKeyBNCWAVCFCKPDGN-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-Difluoro-4-methylbenzoyl)morpholine
CID 2210872
N-(2-Fluorobenzoyl)morpholine
CID 531931
N-(4-Fluorobenzoyl)morpholine
CID 531951
3-Fluorobenzoic acid, morpholide
CID 532004
4-(2,6-Difluorobenzoyl)morpholine
CID 532216
N,N-Diethyl-2,5-difluorobenzamide
CID 5044848
4-[2-(Methylthio)benzoyl]morpholine
CID 966864
N-butyl-N-ethyl-2-fluorobenzamide
CID 2164029
(2,3-Difluoro-5-methyl-phenyl)-morpholin-4-yl-methanone
CID 593124
N-ethyl-N-(2-methoxyethyl)-4-(2,2,2-trifluoroacetyl)benzamide
CID 44438435
N-butyl-N-ethyl-4-fluorobenzamide
CID 2290498
(2,5-Difluorophenyl)-morpholin-4-ylmethanone
CID 17683360

Frequently Asked Questions

What is the IUPAC name of N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide?
The IUPAC name of N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide (CID 143336299) is N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide is CN(CCOCS(C)(C)C(C)(C)C)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide?
The InChIKey is BNCWAVCFCKPDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO2S/c1-17(2,3)24(5,6)11-23-10-9-21(4)16(22)12-7-8-13(18)15(20)14(12)19/h7-8H,9-11H2,1-6H3.
What are the key properties of N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide?
N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide has a molecular weight of 365.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide is sourced from PubChem (CID 143336299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).