3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H20ClF3N2O — CID 119927636

IUPAC3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H19F3N2O.ClH/c16-15(17,18)21-14-5-1-11(2-6-14)9-20-8-7-12-3-4-13(10-20)19-12;/h1-2,5-6,12-13,19H,3-4,7-10H2;1H
InChIKeyZJJWHTQRTVVNNO-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.33
Rot. Bonds3

About 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927636) has the molecular formula C15H20ClF3N2O and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927636
Molecular FormulaC15H20ClF3N2O
Molecular Weight336.79 g/mol
Exact Mass336.12
IUPAC Name3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H19F3N2O.ClH/c16-15(17,18)21-14-5-1-11(2-6-14)9-20-8-7-12-3-4-13(10-20)19-12;/h1-2,5-6,12-13,19H,3-4,7-10H2;1H
InChIKeyZJJWHTQRTVVNNO-UHFFFAOYSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842158
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927636) is 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.FC(F)(F)Oc1ccc(CN2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is ZJJWHTQRTVVNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O.ClH/c16-15(17,18)21-14-5-1-11(2-6-14)9-20-8-7-12-3-4-13(10-20)19-12;/h1-2,5-6,12-13,19H,3-4,7-10H2;1H.
What are the key properties of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 336.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).