tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate

C19H21F6N3O2 — CID 141260455

IUPACtert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate
SMILESCc1cc(C(n2cccn2)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H21F6N3O2/c1-11-9-13(10-12(2)14(11)27-15(29)30-16(3,4)5)17(18(20,21)22,19(23,24)25)28-8-6-7-26-28/h6-10H,1-5H3,(H,27,29)
InChIKeyNJVKEZDLQDIFRC-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.72
Rot. Bonds3

About tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate

tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate (PubChem CID 141260455) has the molecular formula C19H21F6N3O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate
PubChem CID141260455
Molecular FormulaC19H21F6N3O2
Molecular Weight437.38 g/mol
Exact Mass437.15
IUPAC Nametert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate
SMILESCc1cc(C(n2cccn2)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H21F6N3O2/c1-11-9-13(10-12(2)14(11)27-15(29)30-16(3,4)5)17(18(20,21)22,19(23,24)25)28-8-6-7-26-28/h6-10H,1-5H3,(H,27,29)
InChIKeyNJVKEZDLQDIFRC-UHFFFAOYSA-N
XLogP5.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate (CID 141260455) is tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate is Cc1cc(C(n2cccn2)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate?
The InChIKey is NJVKEZDLQDIFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N3O2/c1-11-9-13(10-12(2)14(11)27-15(29)30-16(3,4)5)17(18(20,21)22,19(23,24)25)28-8-6-7-26-28/h6-10H,1-5H3,(H,27,29).
What are the key properties of tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate?
tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate has a molecular weight of 437.38 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate is sourced from PubChem (CID 141260455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).