8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine

C13H16ClFN2 — CID 62740562

IUPAC8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2/c14-12-4-3-11(7-13(12)15)17-9-1-2-10(17)6-8(16)5-9/h3-4,7-10H,1-2,5-6,16H2
InChIKeyRKGXGJJOXFRQLR-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.94
Rot. Bonds1

About 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine

8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 62740562) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID62740562
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2/c14-12-4-3-11(7-13(12)15)17-9-1-2-10(17)6-8(16)5-9/h3-4,7-10H,1-2,5-6,16H2
InChIKeyRKGXGJJOXFRQLR-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 62740562) is 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2c1ccc(Cl)c(F)c1.
What is the InChIKey of 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is RKGXGJJOXFRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c14-12-4-3-11(7-13(12)15)17-9-1-2-10(17)6-8(16)5-9/h3-4,7-10H,1-2,5-6,16H2.
What are the key properties of 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 254.74 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 62740562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).