1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C23H14Cl2F6N2O — CID 143695159

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFC1=C(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C=CC(F)C1F
InChIInChI=1S/C23H14Cl2F6N2O/c24-16-2-1-3-17(25)22(16)33-13(10-19(32-33)23(29,30)31)11-34-14-6-4-12(5-7-14)15-8-9-18(26)21(28)20(15)27/h1-10,18,21H,11H2
InChIKeyNTYVIPYTCLQIEE-UHFFFAOYSA-N
MW519.27 g/mol
LogP7.70
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 143695159) has the molecular formula C23H14Cl2F6N2O and a molecular weight of 519.27 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID143695159
Molecular FormulaC23H14Cl2F6N2O
Molecular Weight519.27 g/mol
Exact Mass518.04
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFC1=C(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C=CC(F)C1F
InChIInChI=1S/C23H14Cl2F6N2O/c24-16-2-1-3-17(25)22(16)33-13(10-19(32-33)23(29,30)31)11-34-14-6-4-12(5-7-14)15-8-9-18(26)21(28)20(15)27/h1-10,18,21H,11H2
InChIKeyNTYVIPYTCLQIEE-UHFFFAOYSA-N
XLogP7.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.27
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 143695159) is 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is FC1=C(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C=CC(F)C1F.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is NTYVIPYTCLQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F6N2O/c24-16-2-1-3-17(25)22(16)33-13(10-19(32-33)23(29,30)31)11-34-14-6-4-12(5-7-14)15-8-9-18(26)21(28)20(15)27/h1-10,18,21H,11H2.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 519.27 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 143695159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).