9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine

C16H21F3N2 — CID 66475285

IUPAC9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCc1ccc(C(F)(F)F)cc1N1C2CCCC1CC(N)C2
InChIInChI=1S/C16H21F3N2/c1-10-5-6-11(16(17,18)19)7-15(10)21-13-3-2-4-14(21)9-12(20)8-13/h5-7,12-14H,2-4,8-9,20H2,1H3
InChIKeyAGZDPVPFXHYWMU-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.86
Rot. Bonds1

About 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine

9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 66475285) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID66475285
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCc1ccc(C(F)(F)F)cc1N1C2CCCC1CC(N)C2
InChIInChI=1S/C16H21F3N2/c1-10-5-6-11(16(17,18)19)7-15(10)21-13-3-2-4-14(21)9-12(20)8-13/h5-7,12-14H,2-4,8-9,20H2,1H3
InChIKeyAGZDPVPFXHYWMU-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(5-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 55105946
9-(3-fluoro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713246
3-amino-1-[2-methyl-5-(trifluoromethyl)phenyl]piperidin-2-one
CID 66477583
4-amino-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 66476045
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
8-(2-fluoro-4-methylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62741066
9-(2,5-dichlorophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713967
8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740470
9-methyl-3-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963965
2-[2-methyl-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 102756353
9-[2-(dimethylamino)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 106760805
9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712557

Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 66475285) is 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine is Cc1ccc(C(F)(F)F)cc1N1C2CCCC1CC(N)C2.
What is the InChIKey of 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is AGZDPVPFXHYWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-10-5-6-11(16(17,18)19)7-15(10)21-13-3-2-4-14(21)9-12(20)8-13/h5-7,12-14H,2-4,8-9,20H2,1H3.
What are the key properties of 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 298.35 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 66475285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).