N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide

C16H20F3NO3S — CID 18573610

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20F3NO3S/c1-2-3-8-20(14-7-9-24(22,23)11-14)15(21)12-5-4-6-13(10-12)16(17,18)19/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeyWXDVULCKZYJDRI-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.13
Rot. Bonds5

About N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide (PubChem CID 18573610) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
PubChem CID18573610
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20F3NO3S/c1-2-3-8-20(14-7-9-24(22,23)11-14)15(21)12-5-4-6-13(10-12)16(17,18)19/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeyWXDVULCKZYJDRI-UHFFFAOYSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55520088
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide (CID 18573610) is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide is CCCCN(C(=O)c1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is WXDVULCKZYJDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-2-3-8-20(14-7-9-24(22,23)11-14)15(21)12-5-4-6-13(10-12)16(17,18)19/h4-6,10,14H,2-3,7-9,11H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 363.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18573610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).