N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide

C14H17F3N2O — CID 130914121

IUPACN-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
SMILESCC1CC(NC(=O)C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C14H17F3N2O/c1-10-7-12(18-13(20)14(15,16)17)9-19(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,18,20)
InChIKeyMKTGXCANEUNIEQ-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.33
Rot. Bonds3

About N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide

N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 130914121) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
PubChem CID130914121
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC NameN-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
SMILESCC1CC(NC(=O)C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C14H17F3N2O/c1-10-7-12(18-13(20)14(15,16)17)9-19(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,18,20)
InChIKeyMKTGXCANEUNIEQ-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide (CID 130914121) is N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide is CC1CC(NC(=O)C(F)(F)F)CN1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is MKTGXCANEUNIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-10-7-12(18-13(20)14(15,16)17)9-19(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,18,20).
What are the key properties of N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide?
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 286.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 130914121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).