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

C15H12BrFN2 — CID 114380593

IUPAC5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline
SMILESNc1cc(Br)ccc1Cn1ccc2cc(F)ccc21
InChIInChI=1S/C15H12BrFN2/c16-12-2-1-11(14(18)8-12)9-19-6-5-10-7-13(17)3-4-15(10)19/h1-8H,9,18H2
InChIKeyMLSITLQNGOJGIV-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.17
Rot. Bonds2

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

5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline (PubChem CID 114380593) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline
PubChem CID114380593
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline
SMILESNc1cc(Br)ccc1Cn1ccc2cc(F)ccc21
InChIInChI=1S/C15H12BrFN2/c16-12-2-1-11(14(18)8-12)9-19-6-5-10-7-13(17)3-4-15(10)19/h1-8H,9,18H2
InChIKeyMLSITLQNGOJGIV-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

1-[(2-bromo-4-fluorophenyl)methyl]-5-fluoroindole
CID 63851490
5-fluoro-2-[(5-methoxyindol-1-yl)methyl]aniline
CID 64768625
5-bromo-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 102620287
2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline
CID 115557370
5-bromo-1-[(3,5-difluorophenyl)methyl]indole
CID 105409253
1-[(5-bromo-2-fluorophenyl)methyl]-6-fluoroindole
CID 116619923
5-bromo-1-[(3-fluorophenyl)methyl]indole
CID 4284704
[4-fluoro-2-[(5-methylindol-1-yl)methyl]phenyl]methanamine
CID 64764833
1-[(4-bromo-2-fluorophenyl)methyl]indol-6-amine
CID 43438690
[4-fluoro-3-[(5-fluoroindol-1-yl)methyl]phenyl]methanamine
CID 63850276
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
4-fluoro-2-[(6-fluoroindol-1-yl)methyl]aniline
CID 43443827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline (CID 114380593) is 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline is Nc1cc(Br)ccc1Cn1ccc2cc(F)ccc21.
What is the InChIKey of 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline?
The InChIKey is MLSITLQNGOJGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c16-12-2-1-11(14(18)8-12)9-19-6-5-10-7-13(17)3-4-15(10)19/h1-8H,9,18H2.
What are the key properties of 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline?
5-bromo-2-[(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 5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline is sourced from PubChem (CID 114380593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).