5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol

C22H20F4N2O — CID 163233938

IUPAC5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol
SMILESCC1(C)CC=C(c2ccc3nn(-c4cc(O)c(F)c(C(F)(F)F)c4)cc3c2)CC1
InChIInChI=1S/C22H20F4N2O/c1-21(2)7-5-13(6-8-21)14-3-4-18-15(9-14)12-28(27-18)16-10-17(22(24,25)26)20(23)19(29)11-16/h3-5,9-12,29H,6-8H2,1-2H3
InChIKeyQXEGNCLKJWUDSW-UHFFFAOYSA-N
MW404.41 g/mol
LogP6.48
Rot. Bonds2

About 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol

5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol (PubChem CID 163233938) has the molecular formula C22H20F4N2O and a molecular weight of 404.41 g/mol. Its IUPAC name is 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol
PubChem CID163233938
Molecular FormulaC22H20F4N2O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol
SMILESCC1(C)CC=C(c2ccc3nn(-c4cc(O)c(F)c(C(F)(F)F)c4)cc3c2)CC1
InChIInChI=1S/C22H20F4N2O/c1-21(2)7-5-13(6-8-21)14-3-4-18-15(9-14)12-28(27-18)16-10-17(22(24,25)26)20(23)19(29)11-16/h3-5,9-12,29H,6-8H2,1-2H3
InChIKeyQXEGNCLKJWUDSW-UHFFFAOYSA-N
XLogP6.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol (CID 163233938) is 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol is CC1(C)CC=C(c2ccc3nn(-c4cc(O)c(F)c(C(F)(F)F)c4)cc3c2)CC1.
What is the InChIKey of 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is QXEGNCLKJWUDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O/c1-21(2)7-5-13(6-8-21)14-3-4-18-15(9-14)12-28(27-18)16-10-17(22(24,25)26)20(23)19(29)11-16/h3-5,9-12,29H,6-8H2,1-2H3.
What are the key properties of 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol?
5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 404.41 g/mol, XLogP of 6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4,4-dimethylcyclohexen-1-yl)indazol-2-yl]-2-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163233938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).