3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C17H16F6N2O — CID 91755986

IUPAC3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NNC2C1
InChIInChI=1S/C17H16F6N2O/c1-15(2)6-11-13(12(26)7-15)14(25-24-11)9-5-8(16(18,19)20)3-4-10(9)17(21,22)23/h3-5,11,13,24H,6-7H2,1-2H3
InChIKeyHKFUEVHXFSMLSS-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.41
Rot. Bonds1

About 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 91755986) has the molecular formula C17H16F6N2O and a molecular weight of 378.32 g/mol. Its IUPAC name is 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID91755986
Molecular FormulaC17H16F6N2O
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Name3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NNC2C1
InChIInChI=1S/C17H16F6N2O/c1-15(2)6-11-13(12(26)7-15)14(25-24-11)9-5-8(16(18,19)20)3-4-10(9)17(21,22)23/h3-5,11,13,24H,6-7H2,1-2H3
InChIKeyHKFUEVHXFSMLSS-UHFFFAOYSA-N
XLogP4.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 91755986) is 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)C2C(c3cc(C(F)(F)F)ccc3C(F)(F)F)=NNC2C1.
What is the InChIKey of 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is HKFUEVHXFSMLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O/c1-15(2)6-11-13(12(26)7-15)14(25-24-11)9-5-8(16(18,19)20)3-4-10(9)17(21,22)23/h3-5,11,13,24H,6-7H2,1-2H3.
What are the key properties of 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 378.32 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(trifluoromethyl)phenyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 91755986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).