(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol

C11H10F8N2O — CID 175570711

IUPAC(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)nn(CC(F)C(F)F)c2CCC1(F)F
InChIInChI=1S/C11H10F8N2O/c12-4(9(13)14)3-21-5-1-2-10(15,16)8(22)6(5)7(20-21)11(17,18)19/h4,8-9,22H,1-3H2/t4?,8-/m0/s1
InChIKeyUKBITHUMIXEPJF-FZSOOXKGSA-N
MW338.20 g/mol
LogP3.12
Rot. Bonds3

About (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol

(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol (PubChem CID 175570711) has the molecular formula C11H10F8N2O and a molecular weight of 338.20 g/mol. Its IUPAC name is (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol.

Molecular Properties

Compound Name(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol
PubChem CID175570711
Molecular FormulaC11H10F8N2O
Molecular Weight338.20 g/mol
Exact Mass338.07
IUPAC Name(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)nn(CC(F)C(F)F)c2CCC1(F)F
InChIInChI=1S/C11H10F8N2O/c12-4(9(13)14)3-21-5-1-2-10(15,16)8(22)6(5)7(20-21)11(17,18)19/h4,8-9,22H,1-3H2/t4?,8-/m0/s1
InChIKeyUKBITHUMIXEPJF-FZSOOXKGSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile
CID 166892010
(4S)-5,5-difluoro-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168761782
5,5-difluoro-1-pyridin-4-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383431
4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162383365
(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
CID 168761928
5,5-difluoro-1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383487
(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383482
ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate
CID 71187025
(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 118971750
2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 168914516
1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
CID 87480917
1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 74927606

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol?
The IUPAC name of (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol (CID 175570711) is (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol.
What is the SMILES notation for (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol?
The canonical SMILES for (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol is O[C@H]1c2c(C(F)(F)F)nn(CC(F)C(F)F)c2CCC1(F)F.
What is the InChIKey of (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol?
The InChIKey is UKBITHUMIXEPJF-FZSOOXKGSA-N. The full InChI is InChI=1S/C11H10F8N2O/c12-4(9(13)14)3-21-5-1-2-10(15,16)8(22)6(5)7(20-21)11(17,18)19/h4,8-9,22H,1-3H2/t4?,8-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol?
(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol has a molecular weight of 338.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol is sourced from PubChem (CID 175570711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).