4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide

C14H18F3N3O — CID 103976783

IUPAC4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide
SMILESCC(N)C1CCN(c2ccc(C(N)=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3O/c1-8(18)9-4-5-20(7-9)10-2-3-11(13(19)21)12(6-10)14(15,16)17/h2-3,6,8-9H,4-5,7,18H2,1H3,(H2,19,21)
InChIKeyPUMUJVHZRWQZAR-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.98
Rot. Bonds3

About 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide

4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide (PubChem CID 103976783) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide
PubChem CID103976783
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide
SMILESCC(N)C1CCN(c2ccc(C(N)=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3O/c1-8(18)9-4-5-20(7-9)10-2-3-11(13(19)21)12(6-10)14(15,16)17/h2-3,6,8-9H,4-5,7,18H2,1H3,(H2,19,21)
InChIKeyPUMUJVHZRWQZAR-UHFFFAOYSA-N
XLogP1.98
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide (CID 103976783) is 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide is CC(N)C1CCN(c2ccc(C(N)=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is PUMUJVHZRWQZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-8(18)9-4-5-20(7-9)10-2-3-11(13(19)21)12(6-10)14(15,16)17/h2-3,6,8-9H,4-5,7,18H2,1H3,(H2,19,21).
What are the key properties of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide?
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 301.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 103976783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).