(2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate

C18H21F4N3O2 — CID 66928505

IUPAC(2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
SMILESCc1ccc(F)c(COC(=O)Nc2ccn(CCCCC(C)(F)F)n2)c1F
InChIInChI=1S/C18H21F4N3O2/c1-12-5-6-14(19)13(16(12)20)11-27-17(26)23-15-7-10-25(24-15)9-4-3-8-18(2,21)22/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,23,24,26)
InChIKeyIUGGVQOEODHRMG-UHFFFAOYSA-N
MW387.38 g/mol
LogP5.04
Rot. Bonds8

About (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate

(2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate (PubChem CID 66928505) has the molecular formula C18H21F4N3O2 and a molecular weight of 387.38 g/mol. Its IUPAC name is (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
PubChem CID66928505
Molecular FormulaC18H21F4N3O2
Molecular Weight387.38 g/mol
Exact Mass387.16
IUPAC Name(2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
SMILESCc1ccc(F)c(COC(=O)Nc2ccn(CCCCC(C)(F)F)n2)c1F
InChIInChI=1S/C18H21F4N3O2/c1-12-5-6-14(19)13(16(12)20)11-27-17(26)23-15-7-10-25(24-15)9-4-3-8-18(2,21)22/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,23,24,26)
InChIKeyIUGGVQOEODHRMG-UHFFFAOYSA-N
XLogP5.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 55.04
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 (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The IUPAC name of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate (CID 66928505) is (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The canonical SMILES for (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate is Cc1ccc(F)c(COC(=O)Nc2ccn(CCCCC(C)(F)F)n2)c1F.
What is the InChIKey of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The InChIKey is IUGGVQOEODHRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O2/c1-12-5-6-14(19)13(16(12)20)11-27-17(26)23-15-7-10-25(24-15)9-4-3-8-18(2,21)22/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,23,24,26).
What are the key properties of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
(2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate has a molecular weight of 387.38 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 66928505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).