3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide

C16H12F3NO2 — CID 58276216

IUPAC3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO2/c1-9-12(3-2-4-13(9)15(20)22)10-5-6-11(8-21)14(7-10)16(17,18)19/h2-8H,1H3,(H2,20,22)
InChIKeyXAOHUVAIXXDGTB-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.59
Rot. Bonds3

About 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide

3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide (PubChem CID 58276216) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide
PubChem CID58276216
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO2/c1-9-12(3-2-4-13(9)15(20)22)10-5-6-11(8-21)14(7-10)16(17,18)19/h2-8H,1H3,(H2,20,22)
InChIKeyXAOHUVAIXXDGTB-UHFFFAOYSA-N
XLogP3.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide?
The IUPAC name of 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide (CID 58276216) is 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide?
The canonical SMILES for 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide is Cc1c(C(N)=O)cccc1-c1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide?
The InChIKey is XAOHUVAIXXDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-9-12(3-2-4-13(9)15(20)22)10-5-6-11(8-21)14(7-10)16(17,18)19/h2-8H,1H3,(H2,20,22).
What are the key properties of 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide?
3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide has a molecular weight of 307.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 58276216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).