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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Related Compounds

N,N-diethyl-2-(5-methyl-3-phenylindazol-1-yl)ethanamine;hydrochloride
CID 12819472
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione
CID 67487141
2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione
CID 58990886
N,N-diethyl-2-(3-phenylindazol-1-yl)ethanamine
CID 12819473
ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67059764
3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one
CID 25265100
1-butylindazol-3-amine
CID 62686774
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220
2-hexyl-5,6-diphenylpyridazin-3-one
CID 10882161
1-butyl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501979

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).