5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol

C22H19F5N2O — CID 163234206

IUPAC5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
SMILESCC1(C)CC=C(c2cc3cnn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cc2F)CC1
InChIInChI=1S/C22H19F5N2O/c1-21(2)5-3-12(4-6-21)15-7-13-11-28-29(18(13)10-17(15)23)14-8-16(22(25,26)27)20(24)19(30)9-14/h3,7-11,30H,4-6H2,1-2H3
InChIKeyONSMJHFCYVCILE-UHFFFAOYSA-N
MW422.40 g/mol
LogP6.62
Rot. Bonds2

About 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol

5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol (PubChem CID 163234206) has the molecular formula C22H19F5N2O and a molecular weight of 422.40 g/mol. Its IUPAC name is 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
PubChem CID163234206
Molecular FormulaC22H19F5N2O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
SMILESCC1(C)CC=C(c2cc3cnn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cc2F)CC1
InChIInChI=1S/C22H19F5N2O/c1-21(2)5-3-12(4-6-21)15-7-13-11-28-29(18(13)10-17(15)23)14-8-16(22(25,26)27)20(24)19(30)9-14/h3,7-11,30H,4-6H2,1-2H3
InChIKeyONSMJHFCYVCILE-UHFFFAOYSA-N
XLogP6.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 56.62
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)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol (CID 163234206) is 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol is CC1(C)CC=C(c2cc3cnn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cc2F)CC1.
What is the InChIKey of 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is ONSMJHFCYVCILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O/c1-21(2)5-3-12(4-6-21)15-7-13-11-28-29(18(13)10-17(15)23)14-8-16(22(25,26)27)20(24)19(30)9-14/h3,7-11,30H,4-6H2,1-2H3.
What are the key properties of 5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
5-[5-(4,4-dimethylcyclohexen-1-yl)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 422.40 g/mol, XLogP of 6.62, 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)-6-fluoroindazol-1-yl]-2-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163234206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).