2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine

C15H18F4N2 — CID 115350848

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
SMILESNCC(c1cc(F)cc(C(F)(F)F)c1)N1CC2CCC1C2
InChIInChI=1S/C15H18F4N2/c16-12-5-10(4-11(6-12)15(17,18)19)14(7-20)21-8-9-1-2-13(21)3-9/h4-6,9,13-14H,1-3,7-8,20H2
InChIKeyPZZKZIKCDDMYGW-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.33
Rot. Bonds3

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine

2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine (PubChem CID 115350848) has the molecular formula C15H18F4N2 and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
PubChem CID115350848
Molecular FormulaC15H18F4N2
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
SMILESNCC(c1cc(F)cc(C(F)(F)F)c1)N1CC2CCC1C2
InChIInChI=1S/C15H18F4N2/c16-12-5-10(4-11(6-12)15(17,18)19)14(7-20)21-8-9-1-2-13(21)3-9/h4-6,9,13-14H,1-3,7-8,20H2
InChIKeyPZZKZIKCDDMYGW-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine (CID 115350848) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine is NCC(c1cc(F)cc(C(F)(F)F)c1)N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is PZZKZIKCDDMYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2/c16-12-5-10(4-11(6-12)15(17,18)19)14(7-20)21-8-9-1-2-13(21)3-9/h4-6,9,13-14H,1-3,7-8,20H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 302.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 115350848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).