1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole

C15H19BrFN — CID 82750691

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESFc1cc(Br)ccc1CN1CCC2CCCCC21
InChIInChI=1S/C15H19BrFN/c16-13-6-5-12(14(17)9-13)10-18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10H2
InChIKeyPPDGATQZRBJYNQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.35
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole

1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750691) has the molecular formula C15H19BrFN and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750691
Molecular FormulaC15H19BrFN
Molecular Weight312.23 g/mol
Exact Mass311.07
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESFc1cc(Br)ccc1CN1CCC2CCCCC21
InChIInChI=1S/C15H19BrFN/c16-13-6-5-12(14(17)9-13)10-18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10H2
InChIKeyPPDGATQZRBJYNQ-UHFFFAOYSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750472
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926963
(2S,3aS,7aR)-1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833730
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-fluoroaniline
CID 82747102
1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7799933

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750691) is 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole is Fc1cc(Br)ccc1CN1CCC2CCCCC21.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is PPDGATQZRBJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN/c16-13-6-5-12(14(17)9-13)10-18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10H2.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 312.23 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).