2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline

C15H12BrFN2 — CID 115557370

IUPAC2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline
SMILESNc1cc(Cn2ccc3cc(F)ccc32)ccc1Br
InChIInChI=1S/C15H12BrFN2/c16-13-3-1-10(7-14(13)18)9-19-6-5-11-8-12(17)2-4-15(11)19/h1-8H,9,18H2
InChIKeyXRTIXROAGBZDBA-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.17
Rot. Bonds2

About 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline

2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline (PubChem CID 115557370) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline
PubChem CID115557370
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline
SMILESNc1cc(Cn2ccc3cc(F)ccc32)ccc1Br
InChIInChI=1S/C15H12BrFN2/c16-13-3-1-10(7-14(13)18)9-19-6-5-11-8-12(17)2-4-15(11)19/h1-8H,9,18H2
InChIKeyXRTIXROAGBZDBA-UHFFFAOYSA-N
XLogP4.17
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
CID 115557310
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline
CID 114380593
1-[(2-bromo-4-fluorophenyl)methyl]-5-fluoroindole
CID 63851490
5-bromo-1-[(3,5-difluorophenyl)methyl]indole
CID 105409253
5-bromo-1-[(3-fluorophenyl)methyl]indole
CID 4284704
[1-[(3-bromo-5-fluorophenyl)methyl]indol-5-yl]methanamine
CID 79709523
5-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116619662
[4-fluoro-3-[(5-fluoroindol-1-yl)methyl]phenyl]methanamine
CID 63850276
3-[1-[(4-fluorophenyl)methyl]indol-5-yl]propan-1-amine
CID 170867983
4-[(5-fluoroindol-1-yl)methyl]pyridine-2-carbonitrile
CID 63882015
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline (CID 115557370) is 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline is Nc1cc(Cn2ccc3cc(F)ccc32)ccc1Br.
What is the InChIKey of 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline?
The InChIKey is XRTIXROAGBZDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c16-13-3-1-10(7-14(13)18)9-19-6-5-11-8-12(17)2-4-15(11)19/h1-8H,9,18H2.
What are the key properties of 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline?
2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline has a molecular weight of 319.18 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline is sourced from PubChem (CID 115557370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).