3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine

C16H12Cl2F3NO2 — CID 67659035

IUPAC3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine
SMILESCC1COC(c2cccc(-c3ncc(C(F)(F)F)c(Cl)c3Cl)c2)O1
InChIInChI=1S/C16H12Cl2F3NO2/c1-8-7-23-15(24-8)10-4-2-3-9(5-10)14-13(18)12(17)11(6-22-14)16(19,20)21/h2-6,8,15H,7H2,1H3
InChIKeyPHXHPKMEJFUROR-UHFFFAOYSA-N
MW378.18 g/mol
LogP5.51
Rot. Bonds2

About 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine

3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine (PubChem CID 67659035) has the molecular formula C16H12Cl2F3NO2 and a molecular weight of 378.18 g/mol. Its IUPAC name is 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine
PubChem CID67659035
Molecular FormulaC16H12Cl2F3NO2
Molecular Weight378.18 g/mol
Exact Mass377.02
IUPAC Name3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine
SMILESCC1COC(c2cccc(-c3ncc(C(F)(F)F)c(Cl)c3Cl)c2)O1
InChIInChI=1S/C16H12Cl2F3NO2/c1-8-7-23-15(24-8)10-4-2-3-9(5-10)14-13(18)12(17)11(6-22-14)16(19,20)21/h2-6,8,15H,7H2,1H3
InChIKeyPHXHPKMEJFUROR-UHFFFAOYSA-N
XLogP5.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.18
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine (CID 67659035) is 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine is CC1COC(c2cccc(-c3ncc(C(F)(F)F)c(Cl)c3Cl)c2)O1.
What is the InChIKey of 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
The InChIKey is PHXHPKMEJFUROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO2/c1-8-7-23-15(24-8)10-4-2-3-9(5-10)14-13(18)12(17)11(6-22-14)16(19,20)21/h2-6,8,15H,7H2,1H3.
What are the key properties of 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine has a molecular weight of 378.18 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-[3-(4-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 67659035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).