(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

C17H20F3N3O2 — CID 66928625

IUPAC(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2ccccc2F)cn1
InChIInChI=1S/C17H20F3N3O2/c1-17(19,20)8-4-5-9-23-11-14(10-21-23)22-16(24)25-12-13-6-2-3-7-15(13)18/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,22,24)
InChIKeyVFSMKBCRAANQEV-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.60
Rot. Bonds8

About (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928625) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66928625
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2ccccc2F)cn1
InChIInChI=1S/C17H20F3N3O2/c1-17(19,20)8-4-5-9-23-11-14(10-21-23)22-16(24)25-12-13-6-2-3-7-15(13)18/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,22,24)
InChIKeyVFSMKBCRAANQEV-UHFFFAOYSA-N
XLogP4.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.60
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-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66928625) is (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is CC(F)(F)CCCCn1cc(NC(=O)OCc2ccccc2F)cn1.
What is the InChIKey of (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is VFSMKBCRAANQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-17(19,20)8-4-5-9-23-11-14(10-21-23)22-16(24)25-12-13-6-2-3-7-15(13)18/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,22,24).
What are the key properties of (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate has a molecular weight of 355.36 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).