1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine

C14H10BrClFNS2 — CID 105398856

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
SMILESCNC(c1cc2sccc2s1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H10BrClFNS2/c1-18-14(7-4-9(16)8(15)5-10(7)17)13-6-12-11(20-13)2-3-19-12/h2-6,14,18H,1H3
InChIKeyZBDAHVYIQFKZIA-UHFFFAOYSA-N
MW390.73 g/mol
LogP5.83
Rot. Bonds3

About 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine

1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine (PubChem CID 105398856) has the molecular formula C14H10BrClFNS2 and a molecular weight of 390.73 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
PubChem CID105398856
Molecular FormulaC14H10BrClFNS2
Molecular Weight390.73 g/mol
Exact Mass388.91
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
SMILESCNC(c1cc2sccc2s1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H10BrClFNS2/c1-18-14(7-4-9(16)8(15)5-10(7)17)13-6-12-11(20-13)2-3-19-12/h2-6,14,18H,1H3
InChIKeyZBDAHVYIQFKZIA-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.73
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluoro-4-methylphenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80746048
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 105398881
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80745440
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961395
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 105398833
1-(2,5-dimethylphenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80734021
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 105042170
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 105398729
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 105398813
5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene
CID 107477680
2-(3-bromothiophen-2-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115848986
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine (CID 105398856) is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine is CNC(c1cc2sccc2s1)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine?
The InChIKey is ZBDAHVYIQFKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNS2/c1-18-14(7-4-9(16)8(15)5-10(7)17)13-6-12-11(20-13)2-3-19-12/h2-6,14,18H,1H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine?
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine has a molecular weight of 390.73 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine is sourced from PubChem (CID 105398856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).