2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide

C18H14F6N2O3S — CID 155512595

IUPAC2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O3S/c1-10(9-30-13-5-2-11(3-6-13)17(19,20)21)16(27)25-12-4-7-15(26(28)29)14(8-12)18(22,23)24/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyDRIROLZPSQLHTQ-UHFFFAOYSA-N
MW452.38 g/mol
LogP6.00
Rot. Bonds6

About 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide

2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 155512595) has the molecular formula C18H14F6N2O3S and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID155512595
Molecular FormulaC18H14F6N2O3S
Molecular Weight452.38 g/mol
Exact Mass452.06
IUPAC Name2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O3S/c1-10(9-30-13-5-2-11(3-6-13)17(19,20)21)16(27)25-12-4-7-15(26(28)29)14(8-12)18(22,23)24/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyDRIROLZPSQLHTQ-UHFFFAOYSA-N
XLogP6.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 155512595) is 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide is CC(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is DRIROLZPSQLHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O3S/c1-10(9-30-13-5-2-11(3-6-13)17(19,20)21)16(27)25-12-4-7-15(26(28)29)14(8-12)18(22,23)24/h2-8,10H,9H2,1H3,(H,25,27).
What are the key properties of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide?
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 452.38 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 155512595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).