4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene

C14H19F3N2 — CID 139361174

IUPAC4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene
SMILESCC1CCN(CC2C=C(C(F)(F)F)C3=C(C2)NC3)C1
InChIInChI=1S/C14H19F3N2/c1-9-2-3-19(7-9)8-10-4-12(14(15,16)17)11-6-18-13(11)5-10/h4,9-10,18H,2-3,5-8H2,1H3
InChIKeyTUKGVMCRHCZECZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.69
Rot. Bonds2

About 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene

4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene (PubChem CID 139361174) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene.

Molecular Properties

Compound Name4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene
PubChem CID139361174
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene
SMILESCC1CCN(CC2C=C(C(F)(F)F)C3=C(C2)NC3)C1
InChIInChI=1S/C14H19F3N2/c1-9-2-3-19(7-9)8-10-4-12(14(15,16)17)11-6-18-13(11)5-10/h4,9-10,18H,2-3,5-8H2,1H3
InChIKeyTUKGVMCRHCZECZ-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene?
The IUPAC name of 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene (CID 139361174) is 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene.
What is the SMILES notation for 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene?
The canonical SMILES for 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene is CC1CCN(CC2C=C(C(F)(F)F)C3=C(C2)NC3)C1.
What is the InChIKey of 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene?
The InChIKey is TUKGVMCRHCZECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-9-2-3-19(7-9)8-10-4-12(14(15,16)17)11-6-18-13(11)5-10/h4,9-10,18H,2-3,5-8H2,1H3.
What are the key properties of 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene?
4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene has a molecular weight of 272.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1(6),2-diene is sourced from PubChem (CID 139361174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).