3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane

C16H21F3N2 — CID 120842020

IUPAC3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(C(F)(F)F)ccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C16H21F3N2/c1-11-8-13(16(17,18)19)3-2-12(11)9-21-7-6-14-4-5-15(10-21)20-14/h2-3,8,14-15,20H,4-7,9-10H2,1H3
InChIKeyNXTZXIMNRZIAAV-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.34
Rot. Bonds2

About 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane

3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120842020) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120842020
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(C(F)(F)F)ccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C16H21F3N2/c1-11-8-13(16(17,18)19)3-2-12(11)9-21-7-6-14-4-5-15(10-21)20-14/h2-3,8,14-15,20H,4-7,9-10H2,1H3
InChIKeyNXTZXIMNRZIAAV-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 120842020) is 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane is Cc1cc(C(F)(F)F)ccc1CN1CCC2CCC(C1)N2.
What is the InChIKey of 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NXTZXIMNRZIAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-11-8-13(16(17,18)19)3-2-12(11)9-21-7-6-14-4-5-15(10-21)20-14/h2-3,8,14-15,20H,4-7,9-10H2,1H3.
What are the key properties of 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 298.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120842020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).