2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate

C16H16Cl3F2N3O2 — CID 170431017

IUPAC2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate
SMILESCC(C)(C)c1cc(NC(=O)OCC(Cl)(Cl)Cl)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C16H16Cl3F2N3O2/c1-15(2,3)12-7-13(22-14(25)26-8-16(17,18)19)24(23-12)11-5-4-9(20)6-10(11)21/h4-7H,8H2,1-3H3,(H,22,25)
InChIKeyNWXKSYSTHVHSAL-UHFFFAOYSA-N
MW426.68 g/mol
LogP5.37
Rot. Bonds3

About 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate

2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate (PubChem CID 170431017) has the molecular formula C16H16Cl3F2N3O2 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate
PubChem CID170431017
Molecular FormulaC16H16Cl3F2N3O2
Molecular Weight426.68 g/mol
Exact Mass425.03
IUPAC Name2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate
SMILESCC(C)(C)c1cc(NC(=O)OCC(Cl)(Cl)Cl)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C16H16Cl3F2N3O2/c1-15(2,3)12-7-13(22-14(25)26-8-16(17,18)19)24(23-12)11-5-4-9(20)6-10(11)21/h4-7H,8H2,1-3H3,(H,22,25)
InChIKeyNWXKSYSTHVHSAL-UHFFFAOYSA-N
XLogP5.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate (CID 170431017) is 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate is CC(C)(C)c1cc(NC(=O)OCC(Cl)(Cl)Cl)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate?
The InChIKey is NWXKSYSTHVHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3F2N3O2/c1-15(2,3)12-7-13(22-14(25)26-8-16(17,18)19)24(23-12)11-5-4-9(20)6-10(11)21/h4-7H,8H2,1-3H3,(H,22,25).
What are the key properties of 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate?
2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate has a molecular weight of 426.68 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 170431017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).