1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine

C16H16Br2FNO — CID 104657518

IUPAC1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2ccc(Br)c(F)c2)cc1Br
InChIInChI=1S/C16H16Br2FNO/c1-3-21-15-7-5-10(8-13(15)18)16(20-2)11-4-6-12(17)14(19)9-11/h4-9,16,20H,3H2,1-2H3
InChIKeyCUNPCBJIRAWASG-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.06
Rot. Bonds5

About 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine

1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine (PubChem CID 104657518) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
PubChem CID104657518
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2ccc(Br)c(F)c2)cc1Br
InChIInChI=1S/C16H16Br2FNO/c1-3-21-15-7-5-10(8-13(15)18)16(20-2)11-4-6-12(17)14(19)9-11/h4-9,16,20H,3H2,1-2H3
InChIKeyCUNPCBJIRAWASG-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107979922
1-(3-bromo-4-ethoxyphenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 104657460
1-(4-bromo-3-fluorophenyl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 105022189
1-(4-bromo-3-fluorophenyl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 105026336
1-(3-bromo-4-fluorophenyl)-1-(2-ethoxy-5-methylphenyl)-N-methylmethanamine
CID 107950559
1-(4-bromo-3-fluorophenyl)-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 115851527
1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107961340
1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 104657467
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylfuran-2-yl)methanamine
CID 104657492
1-(3-bromo-4-ethoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 104657513
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 104657472
1-(4-bromo-3-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 115796591

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine (CID 104657518) is 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine is CCOc1ccc(C(NC)c2ccc(Br)c(F)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine?
The InChIKey is CUNPCBJIRAWASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-3-21-15-7-5-10(8-13(15)18)16(20-2)11-4-6-12(17)14(19)9-11/h4-9,16,20H,3H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine?
1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 104657518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).