1-butyl-3-phenyl-5-(trifluoromethyl)indazole

C18H17F3N2 — CID 69431115

IUPAC1-butyl-3-phenyl-5-(trifluoromethyl)indazole
SMILESCCCCn1nc(-c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H17F3N2/c1-2-3-11-23-16-10-9-14(18(19,20)21)12-15(16)17(22-23)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3
InChIKeyKLMUYYRAIAOBNG-UHFFFAOYSA-N
MW318.34 g/mol
LogP5.52
Rot. Bonds4

About 1-butyl-3-phenyl-5-(trifluoromethyl)indazole

1-butyl-3-phenyl-5-(trifluoromethyl)indazole (PubChem CID 69431115) has the molecular formula C18H17F3N2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-butyl-3-phenyl-5-(trifluoromethyl)indazole.

Molecular Properties

Compound Name1-butyl-3-phenyl-5-(trifluoromethyl)indazole
PubChem CID69431115
Molecular FormulaC18H17F3N2
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name1-butyl-3-phenyl-5-(trifluoromethyl)indazole
SMILESCCCCn1nc(-c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H17F3N2/c1-2-3-11-23-16-10-9-14(18(19,20)21)12-15(16)17(22-23)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3
InChIKeyKLMUYYRAIAOBNG-UHFFFAOYSA-N
XLogP5.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.34
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenyl-5-(trifluoromethyl)indazole?
The IUPAC name of 1-butyl-3-phenyl-5-(trifluoromethyl)indazole (CID 69431115) is 1-butyl-3-phenyl-5-(trifluoromethyl)indazole.
What is the SMILES notation for 1-butyl-3-phenyl-5-(trifluoromethyl)indazole?
The canonical SMILES for 1-butyl-3-phenyl-5-(trifluoromethyl)indazole is CCCCn1nc(-c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-butyl-3-phenyl-5-(trifluoromethyl)indazole?
The InChIKey is KLMUYYRAIAOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2/c1-2-3-11-23-16-10-9-14(18(19,20)21)12-15(16)17(22-23)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 1-butyl-3-phenyl-5-(trifluoromethyl)indazole?
1-butyl-3-phenyl-5-(trifluoromethyl)indazole has a molecular weight of 318.34 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenyl-5-(trifluoromethyl)indazole is sourced from PubChem (CID 69431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).