2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone

C16H16BrF3N2O3 — CID 46271087

IUPAC2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O3/c17-10-5-7-11(8-6-10)25-9-14(23)22-15(24,16(18,19)20)12-3-1-2-4-13(12)21-22/h5-8,12,24H,1-4,9H2
InChIKeySPULSCVQQSOICN-UHFFFAOYSA-N
MW421.21 g/mol
LogP3.47
Rot. Bonds3

About 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone

2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone (PubChem CID 46271087) has the molecular formula C16H16BrF3N2O3 and a molecular weight of 421.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
PubChem CID46271087
Molecular FormulaC16H16BrF3N2O3
Molecular Weight421.21 g/mol
Exact Mass420.03
IUPAC Name2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O3/c17-10-5-7-11(8-6-10)25-9-14(23)22-15(24,16(18,19)20)12-3-1-2-4-13(12)21-22/h5-8,12,24H,1-4,9H2
InChIKeySPULSCVQQSOICN-UHFFFAOYSA-N
XLogP3.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
CID 1278543
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 1166337
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 2916993
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 6549466
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
CID 92871982
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone
CID 817249
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
CID 126358709
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-cyclopropylmethanone
CID 1160556
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
CID 7343203

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone (CID 46271087) is 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone is O=C(COc1ccc(Br)cc1)N1N=C2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
The InChIKey is SPULSCVQQSOICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3/c17-10-5-7-11(8-6-10)25-9-14(23)22-15(24,16(18,19)20)12-3-1-2-4-13(12)21-22/h5-8,12,24H,1-4,9H2.
What are the key properties of 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone has a molecular weight of 421.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone is sourced from PubChem (CID 46271087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).