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

C23H19F7N2 — CID 73349425

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F7N2/c1-2-21(14-9-16(22(25,26)27)11-17(10-14)23(28,29)30)32-13-15-12-31-8-7-18(15)19-5-3-4-6-20(19)24/h3-12,21,32H,2,13H2,1H3
InChIKeyAOOGKLLTJDFQKG-UHFFFAOYSA-N
MW456.41 g/mol
LogP7.17
Rot. Bonds6

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

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 73349425) has the molecular formula C23H19F7N2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
PubChem CID73349425
Molecular FormulaC23H19F7N2
Molecular Weight456.41 g/mol
Exact Mass456.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F7N2/c1-2-21(14-9-16(22(25,26)27)11-17(10-14)23(28,29)30)32-13-15-12-31-8-7-18(15)19-5-3-4-6-20(19)24/h3-12,21,32H,2,13H2,1H3
InChIKeyAOOGKLLTJDFQKG-UHFFFAOYSA-N
XLogP7.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 57.17
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]propan-1-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine (CID 73349425) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine is CCC(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]propan-1-amine?
The InChIKey is AOOGKLLTJDFQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N2/c1-2-21(14-9-16(22(25,26)27)11-17(10-14)23(28,29)30)32-13-15-12-31-8-7-18(15)19-5-3-4-6-20(19)24/h3-12,21,32H,2,13H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 456.41 g/mol, XLogP of 7.17, 6 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]propan-1-amine is sourced from PubChem (CID 73349425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).