4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine

C18H14ClF5N4O — CID 44601375

IUPAC4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
SMILESCn1c(-c2ccncc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C18H14ClF5N4O/c1-17(2,29-14-12(20)6-9(19)7-13(14)21)16-27-26-15(28(16)3)10-4-5-25-8-11(10)18(22,23)24/h4-8H,1-3H3
InChIKeyUCKBHKSZOIUPGG-UHFFFAOYSA-N
MW432.78 g/mol
LogP5.14
Rot. Bonds4

About 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine (PubChem CID 44601375) has the molecular formula C18H14ClF5N4O and a molecular weight of 432.78 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
PubChem CID44601375
Molecular FormulaC18H14ClF5N4O
Molecular Weight432.78 g/mol
Exact Mass432.08
IUPAC Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
SMILESCn1c(-c2ccncc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C18H14ClF5N4O/c1-17(2,29-14-12(20)6-9(19)7-13(14)21)16-27-26-15(28(16)3)10-4-5-25-8-11(10)18(22,23)24/h4-8H,1-3H3
InChIKeyUCKBHKSZOIUPGG-UHFFFAOYSA-N
XLogP5.14
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine (CID 44601375) is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine is Cn1c(-c2ccncc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is UCKBHKSZOIUPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N4O/c1-17(2,29-14-12(20)6-9(19)7-13(14)21)16-27-26-15(28(16)3)10-4-5-25-8-11(10)18(22,23)24/h4-8H,1-3H3.
What are the key properties of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 432.78 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 44601375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).