N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine

C16H21F3N2 — CID 62714688

IUPACN-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCNC1CC2CCCC(C1)N2c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-20-11-9-12-5-4-6-13(10-11)21(12)15-8-3-2-7-14(15)16(17,18)19/h2-3,7-8,11-13,20H,4-6,9-10H2,1H3
InChIKeySXEPCRLPTQHMOR-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.81
Rot. Bonds2

About N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine

N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62714688) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62714688
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC NameN-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCNC1CC2CCCC(C1)N2c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-20-11-9-12-5-4-6-13(10-11)21(12)15-8-3-2-7-14(15)16(17,18)19/h2-3,7-8,11-13,20H,4-6,9-10H2,1H3
InChIKeySXEPCRLPTQHMOR-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 62714688) is N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine is CNC1CC2CCCC(C1)N2c1ccccc1C(F)(F)F.
What is the InChIKey of N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is SXEPCRLPTQHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-20-11-9-12-5-4-6-13(10-11)21(12)15-8-3-2-7-14(15)16(17,18)19/h2-3,7-8,11-13,20H,4-6,9-10H2,1H3.
What are the key properties of N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 298.35 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62714688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).