1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine

C22H17F7N2 — CID 73350992

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine
SMILESCC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F7N2/c1-13(14-8-16(21(24,25)26)10-17(9-14)22(27,28)29)31-12-15-11-30-7-6-18(15)19-4-2-3-5-20(19)23/h2-11,13,31H,12H2,1H3
InChIKeyDUHJCDZMEGDEOZ-UHFFFAOYSA-N
MW442.38 g/mol
LogP6.78
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine (PubChem CID 73350992) has the molecular formula C22H17F7N2 and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine
PubChem CID73350992
Molecular FormulaC22H17F7N2
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine
SMILESCC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F7N2/c1-13(14-8-16(21(24,25)26)10-17(9-14)22(27,28)29)31-12-15-11-30-7-6-18(15)19-4-2-3-5-20(19)23/h2-11,13,31H,12H2,1H3
InChIKeyDUHJCDZMEGDEOZ-UHFFFAOYSA-N
XLogP6.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine (CID 73350992) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine is CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is DUHJCDZMEGDEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N2/c1-13(14-8-16(21(24,25)26)10-17(9-14)22(27,28)29)31-12-15-11-30-7-6-18(15)19-4-2-3-5-20(19)23/h2-11,13,31H,12H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 442.38 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 73350992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).