4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide

C12H14F3N3O — CID 55029458

IUPAC4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(N2CCC(N)C2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-5-8(1-2-9(10)11(17)19)18-4-3-7(16)6-18/h1-2,5,7H,3-4,6,16H2,(H2,17,19)
InChIKeyVRLCONCQAGMXCD-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.34
Rot. Bonds2

About 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide

4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide (PubChem CID 55029458) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
PubChem CID55029458
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(N2CCC(N)C2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-5-8(1-2-9(10)11(17)19)18-4-3-7(16)6-18/h1-2,5,7H,3-4,6,16H2,(H2,17,19)
InChIKeyVRLCONCQAGMXCD-UHFFFAOYSA-N
XLogP1.34
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide (CID 55029458) is 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide is NC(=O)c1ccc(N2CCC(N)C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is VRLCONCQAGMXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)10-5-8(1-2-9(10)11(17)19)18-4-3-7(16)6-18/h1-2,5,7H,3-4,6,16H2,(H2,17,19).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide?
4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 273.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 55029458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).