4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C16H14F3NO2S — CID 2526024

IUPAC4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCSCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO2S/c1-23-10-11-2-4-12(5-3-11)15(21)20-13-6-8-14(9-7-13)22-16(17,18)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKPGGZGNLRYMMFG-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.70
Rot. Bonds5

About 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 2526024) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID2526024
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCSCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO2S/c1-23-10-11-2-4-12(5-3-11)15(21)20-13-6-8-14(9-7-13)22-16(17,18)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKPGGZGNLRYMMFG-UHFFFAOYSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-(4-hydroxyphenyl)-4-(methylsulfanylmethyl)benzamide
CID 51193769
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
N-[4-(methylcarbamoylamino)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 46518330
4-methylsulfinyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 51191579
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[4-(methylsulfanylmethyl)phenyl]benzamide
CID 86883709
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
N-[4-(3-methylphenoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 7925023

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 2526024) is 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is CSCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is KPGGZGNLRYMMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c1-23-10-11-2-4-12(5-3-11)15(21)20-13-6-8-14(9-7-13)22-16(17,18)19/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 341.35 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 2526024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).