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

C15H19BrFN — CID 82750472

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESFc1ccc(CN2CCC3CCCCC32)cc1Br
InChIInChI=1S/C15H19BrFN/c16-13-9-11(5-6-14(13)17)10-18-8-7-12-3-1-2-4-15(12)18/h5-6,9,12,15H,1-4,7-8,10H2
InChIKeyMRKCBGSLNULRJH-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.35
Rot. Bonds2

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

1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750472) has the molecular formula C15H19BrFN and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750472
Molecular FormulaC15H19BrFN
Molecular Weight312.23 g/mol
Exact Mass311.07
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESFc1ccc(CN2CCC3CCCCC32)cc1Br
InChIInChI=1S/C15H19BrFN/c16-13-9-11(5-6-14(13)17)10-18-8-7-12-3-1-2-4-15(12)18/h5-6,9,12,15H,1-4,7-8,10H2
InChIKeyMRKCBGSLNULRJH-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)-2-fluoroaniline
CID 82747102
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 54979617
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol
CID 82982172
1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
CID 116638475
[5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878335
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluorophenol
CID 107694123
1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750691
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750472) is 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole is Fc1ccc(CN2CCC3CCCCC32)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is MRKCBGSLNULRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN/c16-13-9-11(5-6-14(13)17)10-18-8-7-12-3-1-2-4-15(12)18/h5-6,9,12,15H,1-4,7-8,10H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[(3-bromo-4-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-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).