1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

C12H8Br3ClFNS — CID 107961395

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br3ClFNS/c1-18-11(6-3-10(14)19-12(6)15)5-2-8(16)7(13)4-9(5)17/h2-4,11,18H,1H3
InChIKeyIUKHLFRPOHZAIY-UHFFFAOYSA-N
MW492.43 g/mol
LogP6.14
Rot. Bonds3

About 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (PubChem CID 107961395) has the molecular formula C12H8Br3ClFNS and a molecular weight of 492.43 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
PubChem CID107961395
Molecular FormulaC12H8Br3ClFNS
Molecular Weight492.43 g/mol
Exact Mass488.76
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br3ClFNS/c1-18-11(6-3-10(14)19-12(6)15)5-2-8(16)7(13)4-9(5)17/h2-4,11,18H,1H3
InChIKeyIUKHLFRPOHZAIY-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 56.14
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

1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107961434
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 105398881
(4-bromo-5-chloro-2-fluorophenyl)-(2,5-dibromothiophen-3-yl)methanol
CID 107964399
1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 43486940
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 105398833
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 105398729
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960613
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 105398856
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960693
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (CID 107961395) is 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is CNC(c1cc(Cl)c(Br)cc1F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is IUKHLFRPOHZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3ClFNS/c1-18-11(6-3-10(14)19-12(6)15)5-2-8(16)7(13)4-9(5)17/h2-4,11,18H,1H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 492.43 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107961395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).