[3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

C18H20F5N3O2 — CID 66929274

IUPAC[3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F5N3O2/c1-17(19,20)7-2-3-8-26-11-15(10-24-26)25-16(27)28-12-13-5-4-6-14(9-13)18(21,22)23/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,25,27)
InChIKeyBNUHBVGJVHIBBO-UHFFFAOYSA-N
MW405.37 g/mol
LogP5.48
Rot. Bonds8

About [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

[3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66929274) has the molecular formula C18H20F5N3O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66929274
Molecular FormulaC18H20F5N3O2
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name[3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F5N3O2/c1-17(19,20)7-2-3-8-26-11-15(10-24-26)25-16(27)28-12-13-5-4-6-14(9-13)18(21,22)23/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,25,27)
InChIKeyBNUHBVGJVHIBBO-UHFFFAOYSA-N
XLogP5.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66929274) is [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is CC(F)(F)CCCCn1cc(NC(=O)OCc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is BNUHBVGJVHIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N3O2/c1-17(19,20)7-2-3-8-26-11-15(10-24-26)25-16(27)28-12-13-5-4-6-14(9-13)18(21,22)23/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,25,27).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
[3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate has a molecular weight of 405.37 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66929274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).