(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine

C17H23F3N2 — CID 97323060

IUPAC(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESC[C@H](NC1C[C@H]2CCC[C@@H](C1)N2C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H23F3N2/c1-10(11-6-15(18)17(20)16(19)7-11)21-12-8-13-4-3-5-14(9-12)22(13)2/h6-7,10,12-14,21H,3-5,8-9H2,1-2H3/t10-,12?,13-,14+/m0/s1
InChIKeyJYNUQIGSNKDOBC-HLVVYCRESA-N
MW312.38 g/mol
LogP3.77
Rot. Bonds3

About (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 97323060) has the molecular formula C17H23F3N2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID97323060
Molecular FormulaC17H23F3N2
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESC[C@H](NC1C[C@H]2CCC[C@@H](C1)N2C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H23F3N2/c1-10(11-6-15(18)17(20)16(19)7-11)21-12-8-13-4-3-5-14(9-12)22(13)2/h6-7,10,12-14,21H,3-5,8-9H2,1-2H3/t10-,12?,13-,14+/m0/s1
InChIKeyJYNUQIGSNKDOBC-HLVVYCRESA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine 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

N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471798
9-methyl-N-(1-thiophen-3-ylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472914
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
CID 65471212
N-[1-(3-fluoro-4-methylphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81297104
9-methyl-N-[1-(2-methylphenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472551
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103786746
N-methyl-9-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62812956
9-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471234
N-[1-(2-chlorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471035
N-[1-(3-fluorophenyl)propyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 114871649
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886
1-(3,4-difluorophenyl)-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 61013117

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 97323060) is (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine is C[C@H](NC1C[C@H]2CCC[C@@H](C1)N2C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is JYNUQIGSNKDOBC-HLVVYCRESA-N. The full InChI is InChI=1S/C17H23F3N2/c1-10(11-6-15(18)17(20)16(19)7-11)21-12-8-13-4-3-5-14(9-12)22(13)2/h6-7,10,12-14,21H,3-5,8-9H2,1-2H3/t10-,12?,13-,14+/m0/s1.
What are the key properties of (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 312.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 97323060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).