(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole

C9H5BrF3N — CID 126421805

IUPAC(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole
SMILESFC(F)(F)C1=CC(Br)=C[C@@H]2C=CN=C12
InChIInChI=1S/C9H5BrF3N/c10-6-3-5-1-2-14-8(5)7(4-6)9(11,12)13/h1-5H/t5-/m0/s1
InChIKeyVQVDREAYMCDZAM-YFKPBYRVSA-N
MW264.04 g/mol
LogP3.35
Rot. Bonds

About (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole

(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole (PubChem CID 126421805) has the molecular formula C9H5BrF3N and a molecular weight of 264.04 g/mol. Its IUPAC name is (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole.

Molecular Properties

Compound Name(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole
PubChem CID126421805
Molecular FormulaC9H5BrF3N
Molecular Weight264.04 g/mol
Exact Mass262.96
IUPAC Name(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole
SMILESFC(F)(F)C1=CC(Br)=C[C@@H]2C=CN=C12
InChIInChI=1S/C9H5BrF3N/c10-6-3-5-1-2-14-8(5)7(4-6)9(11,12)13/h1-5H/t5-/m0/s1
InChIKeyVQVDREAYMCDZAM-YFKPBYRVSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-5-fluoroindole
CID 123141869
6-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-5H-indole
CID 151583537
6-(trifluoromethyl)-6,7-dihydro-5H-indole
CID 153975006
(3aR)-5-bromo-7-(trifluoromethyl)-3aH-indole
CID 126421804
(3aR)-4-bromo-7-fluoro-5-methyl-3aH-indole
CID 126421900
(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole
CID 126421905
(3aS)-6-(difluoromethyl)-3aH-indole
CID 126422138
(3aR)-6-(difluoromethyl)-3aH-indole
CID 126422139
6-bromo-7H-indole
CID 70188845
5-bromo-7H-indole
CID 97295148
(3aS)-6-bromo-3aH-indole
CID 124366015
(3aR)-6-bromo-3aH-indole
CID 124366016

Frequently Asked Questions

What is the IUPAC name of (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole?
The IUPAC name of (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole (CID 126421805) is (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole.
What is the SMILES notation for (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole?
The canonical SMILES for (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole is FC(F)(F)C1=CC(Br)=C[C@@H]2C=CN=C12.
What is the InChIKey of (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole?
The InChIKey is VQVDREAYMCDZAM-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H5BrF3N/c10-6-3-5-1-2-14-8(5)7(4-6)9(11,12)13/h1-5H/t5-/m0/s1.
What are the key properties of (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole?
(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole has a molecular weight of 264.04 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole is sourced from PubChem (CID 126421805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).