2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine

C17H16BrFN2 — CID 10247079

IUPAC2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine
SMILESNCCc1cn(Cc2ccc(Br)cc2F)c2ccccc12
InChIInChI=1S/C17H16BrFN2/c18-14-6-5-13(16(19)9-14)11-21-10-12(7-8-20)15-3-1-2-4-17(15)21/h1-6,9-10H,7-8,11,20H2
InChIKeyNJRJOTMBHSGGLQ-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.09
Rot. Bonds4

About 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine

2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine (PubChem CID 10247079) has the molecular formula C17H16BrFN2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine
PubChem CID10247079
Molecular FormulaC17H16BrFN2
Molecular Weight347.23 g/mol
Exact Mass346.05
IUPAC Name2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine
SMILESNCCc1cn(Cc2ccc(Br)cc2F)c2ccccc12
InChIInChI=1S/C17H16BrFN2/c18-14-6-5-13(16(19)9-14)11-21-10-12(7-8-20)15-3-1-2-4-17(15)21/h1-6,9-10H,7-8,11,20H2
InChIKeyNJRJOTMBHSGGLQ-UHFFFAOYSA-N
XLogP4.09
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-chloro-2-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 114859178
2-[1-[(2-chloro-5-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 102620112
2-(1-prop-2-enylindol-3-yl)ethanamine
CID 10375539
2-[1-[2-(dimethylamino)ethyl]indol-3-yl]ethanamine
CID 10421424
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methanamine
CID 66409261
1-[(4-bromo-2-fluorophenyl)methyl]-2H-indazol-3-one
CID 15084548
4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
CID 53212403
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]propan-1-amine
CID 170868083
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66413713
2-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]ethanamine
CID 112644320
2-[1-[(2-methyltetrazol-5-yl)methyl]indol-3-yl]ethanamine
CID 107053802
2-[1-[(1-methylpyrazol-3-yl)methyl]indol-3-yl]ethanamine
CID 82871680

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine?
The IUPAC name of 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine (CID 10247079) is 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine?
The canonical SMILES for 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine is NCCc1cn(Cc2ccc(Br)cc2F)c2ccccc12.
What is the InChIKey of 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine?
The InChIKey is NJRJOTMBHSGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2/c18-14-6-5-13(16(19)9-14)11-21-10-12(7-8-20)15-3-1-2-4-17(15)21/h1-6,9-10H,7-8,11,20H2.
What are the key properties of 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine?
2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine has a molecular weight of 347.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-2-fluorophenyl)methyl]indol-3-yl]ethanamine is sourced from PubChem (CID 10247079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).