tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate

C18H19F5IN3O2 — CID 86656113

IUPACtert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate
SMILESCc1cc(Cn2cc(I)c(C(F)(F)C(F)(F)F)n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H19F5IN3O2/c1-10-7-11(5-6-13(10)25-15(28)29-16(2,3)4)8-27-9-12(24)14(26-27)17(19,20)18(21,22)23/h5-7,9H,8H2,1-4H3,(H,25,28)
InChIKeyXPZSSEOXRDYBOS-UHFFFAOYSA-N
MW531.26 g/mol
LogP5.85
Rot. Bonds4

About tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate

tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate (PubChem CID 86656113) has the molecular formula C18H19F5IN3O2 and a molecular weight of 531.26 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate
PubChem CID86656113
Molecular FormulaC18H19F5IN3O2
Molecular Weight531.26 g/mol
Exact Mass531.04
IUPAC Nametert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate
SMILESCc1cc(Cn2cc(I)c(C(F)(F)C(F)(F)F)n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H19F5IN3O2/c1-10-7-11(5-6-13(10)25-15(28)29-16(2,3)4)8-27-9-12(24)14(26-27)17(19,20)18(21,22)23/h5-7,9H,8H2,1-4H3,(H,25,28)
InChIKeyXPZSSEOXRDYBOS-UHFFFAOYSA-N
XLogP5.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.26
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
CID 22981316
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate (CID 86656113) is tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate is Cc1cc(Cn2cc(I)c(C(F)(F)C(F)(F)F)n2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate?
The InChIKey is XPZSSEOXRDYBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5IN3O2/c1-10-7-11(5-6-13(10)25-15(28)29-16(2,3)4)8-27-9-12(24)14(26-27)17(19,20)18(21,22)23/h5-7,9H,8H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate?
tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate has a molecular weight of 531.26 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate is sourced from PubChem (CID 86656113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).