(4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol

C14H17F7N2O — CID 168761798

IUPAC(4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol
SMILESCC(F)(F)CCCCn1nc(C(F)(F)F)c2c1CCC(F)(F)[C@H]2O
InChIInChI=1S/C14H17F7N2O/c1-12(15,16)5-2-3-7-23-8-4-6-13(17,18)11(24)9(8)10(22-23)14(19,20)21/h11,24H,2-7H2,1H3/t11-/m0/s1
InChIKeyOJCFUEFNBNWUBN-NSHDSACASA-N
MW362.29 g/mol
LogP4.34
Rot. Bonds5

About (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol

(4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol (PubChem CID 168761798) has the molecular formula C14H17F7N2O and a molecular weight of 362.29 g/mol. Its IUPAC name is (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol.

Molecular Properties

Compound Name(4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol
PubChem CID168761798
Molecular FormulaC14H17F7N2O
Molecular Weight362.29 g/mol
Exact Mass362.12
IUPAC Name(4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol
SMILESCC(F)(F)CCCCn1nc(C(F)(F)F)c2c1CCC(F)(F)[C@H]2O
InChIInChI=1S/C14H17F7N2O/c1-12(15,16)5-2-3-7-23-8-4-6-13(17,18)11(24)9(8)10(22-23)14(19,20)21/h11,24H,2-7H2,1H3/t11-/m0/s1
InChIKeyOJCFUEFNBNWUBN-NSHDSACASA-N
XLogP4.34
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol?
The IUPAC name of (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol (CID 168761798) is (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol.
What is the SMILES notation for (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol?
The canonical SMILES for (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol is CC(F)(F)CCCCn1nc(C(F)(F)F)c2c1CCC(F)(F)[C@H]2O.
What is the InChIKey of (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol?
The InChIKey is OJCFUEFNBNWUBN-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F7N2O/c1-12(15,16)5-2-3-7-23-8-4-6-13(17,18)11(24)9(8)10(22-23)14(19,20)21/h11,24H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol?
(4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol has a molecular weight of 362.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(5,5-difluorohexyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-4-ol is sourced from PubChem (CID 168761798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).