1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide

C13H14F3NO2S — CID 70585098

IUPAC1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCS(=O)c1ccc(NC(=O)C2(C)CC2C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c1-12(7-10(12)13(14,15)16)11(18)17-8-3-5-9(6-4-8)20(2)19/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyNFBHTJUHDDTRQN-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.95
Rot. Bonds3

About 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide

1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 70585098) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID70585098
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCS(=O)c1ccc(NC(=O)C2(C)CC2C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c1-12(7-10(12)13(14,15)16)11(18)17-8-3-5-9(6-4-8)20(2)19/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyNFBHTJUHDDTRQN-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 70585098) is 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide is CS(=O)c1ccc(NC(=O)C2(C)CC2C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is NFBHTJUHDDTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-12(7-10(12)13(14,15)16)11(18)17-8-3-5-9(6-4-8)20(2)19/h3-6,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 305.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-methylsulfinylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 70585098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).