2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine

C16H16Br2FNO — CID 115962640

IUPAC2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
SMILESCc1cc(Br)cc(CCN)c1OCc1ccc(Br)cc1F
InChIInChI=1S/C16H16Br2FNO/c1-10-6-14(18)7-11(4-5-20)16(10)21-9-12-2-3-13(17)8-15(12)19/h2-3,6-8H,4-5,9,20H2,1H3
InChIKeyBIAAFAITSRPEET-UHFFFAOYSA-N
MW417.12 g/mol
LogP4.74
Rot. Bonds5

About 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine

2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine (PubChem CID 115962640) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
PubChem CID115962640
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
SMILESCc1cc(Br)cc(CCN)c1OCc1ccc(Br)cc1F
InChIInChI=1S/C16H16Br2FNO/c1-10-6-14(18)7-11(4-5-20)16(10)21-9-12-2-3-13(17)8-15(12)19/h2-3,6-8H,4-5,9,20H2,1H3
InChIKeyBIAAFAITSRPEET-UHFFFAOYSA-N
XLogP4.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]methanamine
CID 112607529
2-[4-[(4-bromo-2-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882262
2-[5-bromo-2-[(3,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962661
2-[(4-bromo-2-fluorophenyl)methoxy]-1,3,4-trimethylbenzene
CID 60627093
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
CID 115962742
[3,5-dibromo-4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methanamine
CID 107741538
2-[5-bromo-2-(difluoromethoxy)-3-methylphenyl]ethanamine
CID 112621644
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624
2-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanamine
CID 112621531
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine?
The IUPAC name of 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine (CID 115962640) is 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine is Cc1cc(Br)cc(CCN)c1OCc1ccc(Br)cc1F.
What is the InChIKey of 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine?
The InChIKey is BIAAFAITSRPEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-10-6-14(18)7-11(4-5-20)16(10)21-9-12-2-3-13(17)8-15(12)19/h2-3,6-8H,4-5,9,20H2,1H3.
What are the key properties of 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine?
2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine has a molecular weight of 417.12 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine is sourced from PubChem (CID 115962640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).