(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone

C15H14BrF3N2O2 — CID 2869481

IUPAC(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C15H14BrF3N2O2/c16-10-5-3-4-9(8-10)13(22)21-14(23,15(17,18)19)11-6-1-2-7-12(11)20-21/h3-5,8,11,23H,1-2,6-7H2
InChIKeyUIHYJGUXVZAWCI-UHFFFAOYSA-N
MW391.19 g/mol
LogP3.70
Rot. Bonds1

About (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone

(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (PubChem CID 2869481) has the molecular formula C15H14BrF3N2O2 and a molecular weight of 391.19 g/mol. Its IUPAC name is (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
PubChem CID2869481
Molecular FormulaC15H14BrF3N2O2
Molecular Weight391.19 g/mol
Exact Mass390.02
IUPAC Name(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C15H14BrF3N2O2/c16-10-5-3-4-9(8-10)13(22)21-14(23,15(17,18)19)11-6-1-2-7-12(11)20-21/h3-5,8,11,23H,1-2,6-7H2
InChIKeyUIHYJGUXVZAWCI-UHFFFAOYSA-N
XLogP3.70
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (CID 2869481) is (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is O=C(c1cccc(Br)c1)N1N=C2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The InChIKey is UIHYJGUXVZAWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O2/c16-10-5-3-4-9(8-10)13(22)21-14(23,15(17,18)19)11-6-1-2-7-12(11)20-21/h3-5,8,11,23H,1-2,6-7H2.
What are the key properties of (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone has a molecular weight of 391.19 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is sourced from PubChem (CID 2869481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).