N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide

C12H10F3NOS — CID 158445206

IUPACN-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NCC1=CC1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)18-10-5-3-9(4-6-10)11(17)16-7-8-1-2-8/h1,3-6H,2,7H2,(H,16,17)
InChIKeyCUFBWKOVEPHUPL-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.36
Rot. Bonds4

About N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide

N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 158445206) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide
PubChem CID158445206
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC NameN-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NCC1=CC1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)18-10-5-3-9(4-6-10)11(17)16-7-8-1-2-8/h1,3-6H,2,7H2,(H,16,17)
InChIKeyCUFBWKOVEPHUPL-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 30598296
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 80712294
N-[2-(ethylamino)-2-oxoethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 18145802
N-(2-cyclopropyl-2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 63294918
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 9069473
N-(2-phenylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24654315
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 56558275
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
CID 46636688
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 55742686
N-(piperidin-3-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide;hydrochloride
CID 119462479
N-(2-piperidin-3-ylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 119557493

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide (CID 158445206) is N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide is O=C(NCC1=CC1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is CUFBWKOVEPHUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c13-12(14,15)18-10-5-3-9(4-6-10)11(17)16-7-8-1-2-8/h1,3-6H,2,7H2,(H,16,17).
What are the key properties of N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide?
N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 273.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 158445206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).