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

C18H6Cl6F3N — CID 134635947

IUPAC3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cncc(-c2cc(Cl)c(Cl)c(Cl)c2)c1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H6Cl6F3N/c19-11-1-7(2-12(20)16(11)23)9-5-28-6-10(18(25,26)27)15(9)8-3-13(21)17(24)14(22)4-8/h1-6H
InChIKeyRPLQMCYZEMXTDK-UHFFFAOYSA-N
MW505.97 g/mol
LogP9.35
Rot. Bonds2

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

3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine (PubChem CID 134635947) has the molecular formula C18H6Cl6F3N and a molecular weight of 505.97 g/mol. Its IUPAC name is 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine
PubChem CID134635947
Molecular FormulaC18H6Cl6F3N
Molecular Weight505.97 g/mol
Exact Mass502.86
IUPAC Name3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cncc(-c2cc(Cl)c(Cl)c(Cl)c2)c1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H6Cl6F3N/c19-11-1-7(2-12(20)16(11)23)9-5-28-6-10(18(25,26)27)15(9)8-3-13(21)17(24)14(22)4-8/h1-6H
InChIKeyRPLQMCYZEMXTDK-UHFFFAOYSA-N
XLogP9.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 59.35
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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Related Compounds

3-(3,4,5-trichlorophenyl)-4,5-bis(trifluoromethyl)pyridine
CID 118850830
2-chloro-4-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine
CID 119021738
1,2,3-trichloro-5-[2-chloro-6-(trifluoromethyl)phenyl]benzene
CID 134622946
3,4-bis[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine
CID 134622968
3,5-bis(3,4,5-trichlorophenyl)pyridine
CID 134623434
4-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133092434
5-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134637957
4-chloro-3-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 118822370
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
2-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrimidine
CID 118847643
5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 122358498
3-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134621675

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine (CID 134635947) is 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine is FC(F)(F)c1cncc(-c2cc(Cl)c(Cl)c(Cl)c2)c1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is RPLQMCYZEMXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6Cl6F3N/c19-11-1-7(2-12(20)16(11)23)9-5-28-6-10(18(25,26)27)15(9)8-3-13(21)17(24)14(22)4-8/h1-6H.
What are the key properties of 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine?
3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 505.97 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134635947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).