1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)

C19H13ClF6N2O4 — CID 161321088

IUPAC1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)
SMILESC=C(Cl)c1ccccc1-n1ncc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11ClN2.2C2HF3O2/c1-11(16)13-7-3-5-9-15(13)18-14-8-4-2-6-12(14)10-17-18;2*3-2(4,5)1(6)7/h2-10H,1H2;2*(H,6,7)
InChIKeyVKDRFZGTSOKVHW-UHFFFAOYSA-N
MW482.76 g/mol
LogP5.50
Rot. Bonds2

About 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)

1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161321088) has the molecular formula C19H13ClF6N2O4 and a molecular weight of 482.76 g/mol. Its IUPAC name is 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID161321088
Molecular FormulaC19H13ClF6N2O4
Molecular Weight482.76 g/mol
Exact Mass482.05
IUPAC Name1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)
SMILESC=C(Cl)c1ccccc1-n1ncc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11ClN2.2C2HF3O2/c1-11(16)13-7-3-5-9-15(13)18-14-8-4-2-6-12(14)10-17-18;2*3-2(4,5)1(6)7/h2-10H,1H2;2*(H,6,7)
InChIKeyVKDRFZGTSOKVHW-UHFFFAOYSA-N
XLogP5.50
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-indazol-1-ylphenyl)ethanone
CID 15712135
3-indazol-1-yl-2-methylbenzoic acid
CID 19744370
4-chloro-3-indazol-1-ylbenzoic acid
CID 82514554
4-indazol-1-yl-3-methylbenzoic acid
CID 62120447
1-(2-indazol-1-ylphenyl)ethanamine
CID 62139804
3,5-difluoro-4-indazol-1-ylbenzoic acid
CID 63075994
2-(2-indazol-1-ylphenyl)pyridine-3-carboxamide
CID 174764256
4-indazol-1-ylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 91601147
2-chloro-5-indazol-1-ylbenzoic acid
CID 82514553
1-(2-prop-2-enylphenyl)indazole
CID 102233917
(2-fluoro-6-indazol-1-ylphenyl)methanamine
CID 79517639
3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 117075324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid) (CID 161321088) is 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid) is C=C(Cl)c1ccccc1-n1ncc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VKDRFZGTSOKVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2.2C2HF3O2/c1-11(16)13-7-3-5-9-15(13)18-14-8-4-2-6-12(14)10-17-18;2*3-2(4,5)1(6)7/h2-10H,1H2;2*(H,6,7).
What are the key properties of 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid)?
1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 482.76 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-chloroethenyl)phenyl]indazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161321088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).