5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline

C15H11BrF2N2 — CID 102912272

IUPAC5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
SMILESFc1cc(F)c(NCc2ccc3[nH]ccc3c2)cc1Br
InChIInChI=1S/C15H11BrF2N2/c16-11-6-15(13(18)7-12(11)17)20-8-9-1-2-14-10(5-9)3-4-19-14/h1-7,19-20H,8H2
InChIKeyOJTKTPBOGKVJRE-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.82
Rot. Bonds3

About 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline

5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline (PubChem CID 102912272) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
PubChem CID102912272
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
SMILESFc1cc(F)c(NCc2ccc3[nH]ccc3c2)cc1Br
InChIInChI=1S/C15H11BrF2N2/c16-11-6-15(13(18)7-12(11)17)20-8-9-1-2-14-10(5-9)3-4-19-14/h1-7,19-20H,8H2
InChIKeyOJTKTPBOGKVJRE-UHFFFAOYSA-N
XLogP4.82
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102909199
2-bromo-N-(1H-indol-5-ylmethyl)-5-methylaniline
CID 102911718
2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
CID 102909701
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
4-bromo-3-chloro-N-(1H-indol-5-ylmethyl)aniline
CID 107619194
4-chloro-N-(1H-indol-5-ylmethyl)-2-iodoaniline
CID 107631753
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801
5-bromo-N-(1H-indol-5-ylmethyl)-2-methoxyaniline
CID 102910483
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
4-chloro-3-fluoro-N-(1H-indol-5-ylmethyl)aniline;hydrochloride
CID 17221843

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline (CID 102912272) is 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline is Fc1cc(F)c(NCc2ccc3[nH]ccc3c2)cc1Br.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline?
The InChIKey is OJTKTPBOGKVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c16-11-6-15(13(18)7-12(11)17)20-8-9-1-2-14-10(5-9)3-4-19-14/h1-7,19-20H,8H2.
What are the key properties of 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline?
5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline has a molecular weight of 337.17 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline is sourced from PubChem (CID 102912272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).