(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine

C16H16Br2FNO — CID 81352021

IUPAC(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CN[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C16H16Br2FNO/c1-10(11-4-3-5-14(19)7-11)20-9-12-6-13(17)8-15(18)16(12)21-2/h3-8,10,20H,9H2,1-2H3/t10-/m0/s1
InChIKeyPPDRHAUOXCWKPL-JTQLQIEISA-N
MW417.12 g/mol
LogP5.21
Rot. Bonds5

About (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine

(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 81352021) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID81352021
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CN[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C16H16Br2FNO/c1-10(11-4-3-5-14(19)7-11)20-9-12-6-13(17)8-15(18)16(12)21-2/h3-8,10,20H,9H2,1-2H3/t10-/m0/s1
InChIKeyPPDRHAUOXCWKPL-JTQLQIEISA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43217110
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 60658981
(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405830
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 63452417
N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115598223
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81381880
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
1-(3-fluorophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43406776
2-[[1-(3-fluorophenyl)ethylamino]methyl]-5-methoxyphenol
CID 61262310
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182657
(1R)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81360440
(1R)-1-(3-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 81364970

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine (CID 81352021) is (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine is COc1c(Br)cc(Br)cc1CN[C@@H](C)c1cccc(F)c1.
What is the InChIKey of (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is PPDRHAUOXCWKPL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-10(11-4-3-5-14(19)7-11)20-9-12-6-13(17)8-15(18)16(12)21-2/h3-8,10,20H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 81352021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).