N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine

C14H13Br2F2NS — CID 79981661

IUPACN-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H13Br2F2NS/c1-3-19-13(12-4-7(2)14(16)20-12)8-5-11(18)9(15)6-10(8)17/h4-6,13,19H,3H2,1-2H3
InChIKeyXFBVGDDGBKXTPM-UHFFFAOYSA-N
MW425.14 g/mol
LogP5.56
Rot. Bonds4

About N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine

N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 79981661) has the molecular formula C14H13Br2F2NS and a molecular weight of 425.14 g/mol. Its IUPAC name is N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID79981661
Molecular FormulaC14H13Br2F2NS
Molecular Weight425.14 g/mol
Exact Mass422.91
IUPAC NameN-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H13Br2F2NS/c1-3-19-13(12-4-7(2)14(16)20-12)8-5-11(18)9(15)6-10(8)17/h4-6,13,19H,3H2,1-2H3
InChIKeyXFBVGDDGBKXTPM-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.14
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 79992193
N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79991219
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 79991980
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(5-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79724246
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
CID 81291036
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine
CID 79976705

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine (CID 79981661) is N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(Br)s1)c1cc(F)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is XFBVGDDGBKXTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2F2NS/c1-3-19-13(12-4-7(2)14(16)20-12)8-5-11(18)9(15)6-10(8)17/h4-6,13,19H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 425.14 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 79981661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).