9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine

C15H18ClF3N2 — CID 62712557

IUPAC9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2/c16-13-6-2-5-12(15(17,18)19)14(13)21-10-3-1-4-11(21)8-9(20)7-10/h2,5-6,9-11H,1,3-4,7-8,20H2
InChIKeyUCEIXPWPSOVGFK-UHFFFAOYSA-N
MW318.77 g/mol
LogP4.21
Rot. Bonds1

About 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine

9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62712557) has the molecular formula C15H18ClF3N2 and a molecular weight of 318.77 g/mol. Its IUPAC name is 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62712557
Molecular FormulaC15H18ClF3N2
Molecular Weight318.77 g/mol
Exact Mass318.11
IUPAC Name9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2/c16-13-6-2-5-12(15(17,18)19)14(13)21-10-3-1-4-11(21)8-9(20)7-10/h2,5-6,9-11H,1,3-4,7-8,20H2
InChIKeyUCEIXPWPSOVGFK-UHFFFAOYSA-N
XLogP4.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 62712557) is 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine is NC1CC2CCCC(C1)N2c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is UCEIXPWPSOVGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2/c16-13-6-2-5-12(15(17,18)19)14(13)21-10-3-1-4-11(21)8-9(20)7-10/h2,5-6,9-11H,1,3-4,7-8,20H2.
What are the key properties of 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine?
9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 318.77 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62712557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).