N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine

C14H14Br2FNOS — CID 81284616

IUPACN-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(OC)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H14Br2FNOS/c1-3-18-13(12-7-9(15)14(16)20-12)8-4-5-10(17)11(6-8)19-2/h4-7,13,18H,3H2,1-2H3
InChIKeyNVWYUQSXLVEFSI-UHFFFAOYSA-N
MW423.15 g/mol
LogP5.12
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine (PubChem CID 81284616) has the molecular formula C14H14Br2FNOS and a molecular weight of 423.15 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
PubChem CID81284616
Molecular FormulaC14H14Br2FNOS
Molecular Weight423.15 g/mol
Exact Mass420.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(OC)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H14Br2FNOS/c1-3-18-13(12-7-9(15)14(16)20-12)8-4-5-10(17)11(6-8)19-2/h4-7,13,18H,3H2,1-2H3
InChIKeyNVWYUQSXLVEFSI-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.15
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102827490
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102828442
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[(5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81283886
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(5-bromofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81283890
N-[(4-fluoro-3-methoxyphenyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81288473
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine (CID 81284616) is N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(F)c(OC)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine?
The InChIKey is NVWYUQSXLVEFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNOS/c1-3-18-13(12-7-9(15)14(16)20-12)8-4-5-10(17)11(6-8)19-2/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine has a molecular weight of 423.15 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81284616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).