9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

C16H21Cl2FN2 — CID 107579272

IUPAC9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C16H21Cl2FN2/c1-2-20-10-6-11-4-3-5-12(7-10)21(11)13-8-14(17)16(19)15(18)9-13/h8-12,20H,2-7H2,1H3
InChIKeyLIRHHYCKHRWVBQ-UHFFFAOYSA-N
MW331.26 g/mol
LogP4.63
Rot. Bonds3

About 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 107579272) has the molecular formula C16H21Cl2FN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID107579272
Molecular FormulaC16H21Cl2FN2
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C16H21Cl2FN2/c1-2-20-10-6-11-4-3-5-12(7-10)21(11)13-8-14(17)16(19)15(18)9-13/h8-12,20H,2-7H2,1H3
InChIKeyLIRHHYCKHRWVBQ-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107370684
9-(3-chloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713793
8-(4-chloro-3-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 55106769
9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 104728325
N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712731
8-(3-chloro-4-methylphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739467
N-methyl-9-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62812956
8-(2-chloro-5-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107531408
9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 82859648
N-ethyl-8-(2,4,6-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739482
9-(4-chloro-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714697
8-(4-bromo-3,5-dimethylphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107579254

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 107579272) is 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is LIRHHYCKHRWVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2FN2/c1-2-20-10-6-11-4-3-5-12(7-10)21(11)13-8-14(17)16(19)15(18)9-13/h8-12,20H,2-7H2,1H3.
What are the key properties of 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 331.26 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 107579272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).