N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide

C13H13F3N2O3 — CID 713254

IUPACN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1
InChIInChI=1S/C13H13F3N2O3/c14-12(15,16)13(17-11(19)18-7-3-4-8-18)20-9-5-1-2-6-10(9)21-13/h1-2,5-6H,3-4,7-8H2,(H,17,19)
InChIKeyPMSVKFWEFOGZDO-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.48
Rot. Bonds1

About N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide

N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 713254) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
PubChem CID713254
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC NameN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1
InChIInChI=1S/C13H13F3N2O3/c14-12(15,16)13(17-11(19)18-7-3-4-8-18)20-9-5-1-2-6-10(9)21-13/h1-2,5-6H,3-4,7-8H2,(H,17,19)
InChIKeyPMSVKFWEFOGZDO-UHFFFAOYSA-N
XLogP2.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide (CID 713254) is N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1.
What is the InChIKey of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is PMSVKFWEFOGZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-12(15,16)13(17-11(19)18-7-3-4-8-18)20-9-5-1-2-6-10(9)21-13/h1-2,5-6H,3-4,7-8H2,(H,17,19).
What are the key properties of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide?
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 302.25 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 713254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).