3-butoxy-5-(trifluoromethyl)-1H-pyrazole

C8H11F3N2O — CID 162539499

IUPAC3-butoxy-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCOc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H11F3N2O/c1-2-3-4-14-7-5-6(12-13-7)8(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyRPFDPLGHZUHYGP-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds4

About 3-butoxy-5-(trifluoromethyl)-1H-pyrazole

3-butoxy-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 162539499) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 3-butoxy-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-butoxy-5-(trifluoromethyl)-1H-pyrazole
PubChem CID162539499
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name3-butoxy-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCOc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H11F3N2O/c1-2-3-4-14-7-5-6(12-13-7)8(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyRPFDPLGHZUHYGP-UHFFFAOYSA-N
XLogP2.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 3-butoxy-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-butoxy-5-(trifluoromethyl)-1H-pyrazole (CID 162539499) is 3-butoxy-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-butoxy-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-butoxy-5-(trifluoromethyl)-1H-pyrazole is CCCCOc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-butoxy-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is RPFDPLGHZUHYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-2-3-4-14-7-5-6(12-13-7)8(9,10)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-butoxy-5-(trifluoromethyl)-1H-pyrazole?
3-butoxy-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 208.18 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 162539499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).