(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C13H15F3N2 — CID 98080628

IUPAC(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(CN2C[C@@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)10-3-1-9(2-4-10)7-18-8-11-5-12(18)6-17-11/h1-4,11-12,17H,5-8H2/t11-,12+/m0/s1
InChIKeyCVZLBDBZMGLFJH-NWDGAFQWSA-N
MW256.27 g/mol
LogP2.25
Rot. Bonds2

About (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 98080628) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID98080628
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(CN2C[C@@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)10-3-1-9(2-4-10)7-18-8-11-5-12(18)6-17-11/h1-4,11-12,17H,5-8H2/t11-,12+/m0/s1
InChIKeyCVZLBDBZMGLFJH-NWDGAFQWSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 98080628) is (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)c1ccc(CN2C[C@@H]3C[C@@H]2CN3)cc1.
What is the InChIKey of (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is CVZLBDBZMGLFJH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15F3N2/c14-13(15,16)10-3-1-9(2-4-10)7-18-8-11-5-12(18)6-17-11/h1-4,11-12,17H,5-8H2/t11-,12+/m0/s1.
What are the key properties of (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 256.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 98080628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).