N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine

C21H24F6N2 — CID 155055196

IUPACN-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine
SMILESCCCCCNCC(C)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C21H24F6N2/c1-3-4-5-12-28-13-14(2)17-10-11-18(29-19(17)21(25,26)27)15-6-8-16(9-7-15)20(22,23)24/h6-11,14,28H,3-5,12-13H2,1-2H3
InChIKeyUACJQQCXLYYDKU-UHFFFAOYSA-N
MW418.43 g/mol
LogP6.67
Rot. Bonds8

About N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine

N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine (PubChem CID 155055196) has the molecular formula C21H24F6N2 and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine
PubChem CID155055196
Molecular FormulaC21H24F6N2
Molecular Weight418.43 g/mol
Exact Mass418.18
IUPAC NameN-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine
SMILESCCCCCNCC(C)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C21H24F6N2/c1-3-4-5-12-28-13-14(2)17-10-11-18(29-19(17)21(25,26)27)15-6-8-16(9-7-15)20(22,23)24/h6-11,14,28H,3-5,12-13H2,1-2H3
InChIKeyUACJQQCXLYYDKU-UHFFFAOYSA-N
XLogP6.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine?
The IUPAC name of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine (CID 155055196) is N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine.
What is the SMILES notation for N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine?
The canonical SMILES for N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine is CCCCCNCC(C)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine?
The InChIKey is UACJQQCXLYYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N2/c1-3-4-5-12-28-13-14(2)17-10-11-18(29-19(17)21(25,26)27)15-6-8-16(9-7-15)20(22,23)24/h6-11,14,28H,3-5,12-13H2,1-2H3.
What are the key properties of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine?
N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine has a molecular weight of 418.43 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine is sourced from PubChem (CID 155055196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).