3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine

C13H4Cl3F6N — CID 118850830

IUPAC3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cncc(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C13H4Cl3F6N/c14-8-1-5(2-9(15)11(8)16)6-3-23-4-7(12(17,18)19)10(6)13(20,21)22/h1-4H
InChIKeyOJGRARAUVPGJRI-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.75
Rot. Bonds1

About 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine

3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine (PubChem CID 118850830) has the molecular formula C13H4Cl3F6N and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine
PubChem CID118850830
Molecular FormulaC13H4Cl3F6N
Molecular Weight394.53 g/mol
Exact Mass392.93
IUPAC Name3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cncc(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C13H4Cl3F6N/c14-8-1-5(2-9(15)11(8)16)6-3-23-4-7(12(17,18)19)10(6)13(20,21)22/h1-4H
InChIKeyOJGRARAUVPGJRI-UHFFFAOYSA-N
XLogP6.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine?
The IUPAC name of 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine (CID 118850830) is 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine?
The canonical SMILES for 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine is FC(F)(F)c1cncc(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine?
The InChIKey is OJGRARAUVPGJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F6N/c14-8-1-5(2-9(15)11(8)16)6-3-23-4-7(12(17,18)19)10(6)13(20,21)22/h1-4H.
What are the key properties of 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine?
3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine has a molecular weight of 394.53 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 118850830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).