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

C21H15F7N2 — CID 73357023

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine
SMILESFc1ccccc1-c1ccncc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F7N2/c22-19-4-2-1-3-18(19)17-5-6-29-11-14(17)12-30-10-13-7-15(20(23,24)25)9-16(8-13)21(26,27)28/h1-9,11,30H,10,12H2
InChIKeyUQRIVISJYLRMDU-UHFFFAOYSA-N
MW428.35 g/mol
LogP6.22
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine (PubChem CID 73357023) has the molecular formula C21H15F7N2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine
PubChem CID73357023
Molecular FormulaC21H15F7N2
Molecular Weight428.35 g/mol
Exact Mass428.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine
SMILESFc1ccccc1-c1ccncc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F7N2/c22-19-4-2-1-3-18(19)17-5-6-29-11-14(17)12-30-10-13-7-15(20(23,24)25)9-16(8-13)21(26,27)28/h1-9,11,30H,10,12H2
InChIKeyUQRIVISJYLRMDU-UHFFFAOYSA-N
XLogP6.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 56.22
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]methanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine (CID 73357023) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine is Fc1ccccc1-c1ccncc1CNCc1cc(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]methanamine?
The InChIKey is UQRIVISJYLRMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2/c22-19-4-2-1-3-18(19)17-5-6-29-11-14(17)12-30-10-13-7-15(20(23,24)25)9-16(8-13)21(26,27)28/h1-9,11,30H,10,12H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]methanamine has a molecular weight of 428.35 g/mol, XLogP of 6.22, 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]methanamine is sourced from PubChem (CID 73357023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).