1-(5,5-difluorohexyl)pyrazole

C9H14F2N2 — CID 141319091

IUPAC1-(5,5-difluorohexyl)pyrazole
SMILESCC(F)(F)CCCCn1cccn1
InChIInChI=1S/C9H14F2N2/c1-9(10,11)5-2-3-7-13-8-4-6-12-13/h4,6,8H,2-3,5,7H2,1H3
InChIKeyKCNSVGJRLHFDFR-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.71
Rot. Bonds5

About 1-(5,5-difluorohexyl)pyrazole

1-(5,5-difluorohexyl)pyrazole (PubChem CID 141319091) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(5,5-difluorohexyl)pyrazole.

Molecular Properties

Compound Name1-(5,5-difluorohexyl)pyrazole
PubChem CID141319091
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name1-(5,5-difluorohexyl)pyrazole
SMILESCC(F)(F)CCCCn1cccn1
InChIInChI=1S/C9H14F2N2/c1-9(10,11)5-2-3-7-13-8-4-6-12-13/h4,6,8H,2-3,5,7H2,1H3
InChIKeyKCNSVGJRLHFDFR-UHFFFAOYSA-N
XLogP2.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(5,5-difluorohexyl)pyrazole?
The IUPAC name of 1-(5,5-difluorohexyl)pyrazole (CID 141319091) is 1-(5,5-difluorohexyl)pyrazole.
What is the SMILES notation for 1-(5,5-difluorohexyl)pyrazole?
The canonical SMILES for 1-(5,5-difluorohexyl)pyrazole is CC(F)(F)CCCCn1cccn1.
What is the InChIKey of 1-(5,5-difluorohexyl)pyrazole?
The InChIKey is KCNSVGJRLHFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-9(10,11)5-2-3-7-13-8-4-6-12-13/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of 1-(5,5-difluorohexyl)pyrazole?
1-(5,5-difluorohexyl)pyrazole has a molecular weight of 188.22 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluorohexyl)pyrazole is sourced from PubChem (CID 141319091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).