[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine

C18H14Cl3F6N3 — CID 88585370

IUPAC[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F
InChIInChI=1S/C18H14Cl3F6N3/c19-11-5-10(6-12(20)14(11)21)16(18(25,26)27)3-4-30(8-16)13-2-1-9(7-28)15(29-13)17(22,23)24/h1-2,5-6H,3-4,7-8,28H2
InChIKeyKMXZYSUNTJIIRP-UHFFFAOYSA-N
MW492.68 g/mol
LogP6.23
Rot. Bonds3

About [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine

[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine (PubChem CID 88585370) has the molecular formula C18H14Cl3F6N3 and a molecular weight of 492.68 g/mol. Its IUPAC name is [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine
PubChem CID88585370
Molecular FormulaC18H14Cl3F6N3
Molecular Weight492.68 g/mol
Exact Mass491.02
IUPAC Name[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F
InChIInChI=1S/C18H14Cl3F6N3/c19-11-5-10(6-12(20)14(11)21)16(18(25,26)27)3-4-30(8-16)13-2-1-9(7-28)15(29-13)17(22,23)24/h1-2,5-6H,3-4,7-8,28H2
InChIKeyKMXZYSUNTJIIRP-UHFFFAOYSA-N
XLogP6.23
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine?
The IUPAC name of [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine (CID 88585370) is [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine?
The canonical SMILES for [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine is NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F.
What is the InChIKey of [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine?
The InChIKey is KMXZYSUNTJIIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3F6N3/c19-11-5-10(6-12(20)14(11)21)16(18(25,26)27)3-4-30(8-16)13-2-1-9(7-28)15(29-13)17(22,23)24/h1-2,5-6H,3-4,7-8,28H2.
What are the key properties of [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine?
[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine has a molecular weight of 492.68 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 88585370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).