N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

C15H10F3NO3 — CID 591003

IUPACN-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)10-2-1-3-11(7-10)19-14(20)9-4-5-12-13(6-9)22-8-21-12/h1-7H,8H2,(H,19,20)
InChIKeyQKETVCKOOVNOIY-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.69
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 591003) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID591003
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC NameN-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)10-2-1-3-11(7-10)19-14(20)9-4-5-12-13(6-9)22-8-21-12/h1-7H,8H2,(H,19,20)
InChIKeyQKETVCKOOVNOIY-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 591003) is N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QKETVCKOOVNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-15(17,18)10-2-1-3-11(7-10)19-14(20)9-4-5-12-13(6-9)22-8-21-12/h1-7H,8H2,(H,19,20).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 309.24 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 591003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).