1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine

C12H8Cl3F2NS — CID 82783004

IUPAC1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(F)c(Cl)cc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H8Cl3F2NS/c1-18-11(6-3-10(14)19-12(6)15)5-2-9(17)7(13)4-8(5)16/h2-4,11,18H,1H3
InChIKeyHVBQGTILWIRTKU-UHFFFAOYSA-N
MW342.63 g/mol
LogP5.30
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine

1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine (PubChem CID 82783004) has the molecular formula C12H8Cl3F2NS and a molecular weight of 342.63 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
PubChem CID82783004
Molecular FormulaC12H8Cl3F2NS
Molecular Weight342.63 g/mol
Exact Mass340.94
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(F)c(Cl)cc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H8Cl3F2NS/c1-18-11(6-3-10(14)19-12(6)15)5-2-9(17)7(13)4-8(5)16/h2-4,11,18H,1H3
InChIKeyHVBQGTILWIRTKU-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.63
LogP ≤ 55.30
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-(4-chloro-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 43486782
1-(2,5-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 43486861
1-(2,5-dichlorothiophen-3-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 43486798
1-(2,5-dichlorothiophen-3-yl)-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 43486794
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102841710
1-(2-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 43486843
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 82782544
1-(2,5-dichlorothiophen-3-yl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 43486815
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991309
1-(2,5-dichlorothiophen-3-yl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 43486831
1-(4-chloro-2,5-difluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016434
1-(4-chloro-2,5-difluorophenyl)-1-(furan-2-yl)-N-methylmethanamine
CID 82783225

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine (CID 82783004) is 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine is CNC(c1cc(F)c(Cl)cc1F)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
The InChIKey is HVBQGTILWIRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3F2NS/c1-18-11(6-3-10(14)19-12(6)15)5-2-9(17)7(13)4-8(5)16/h2-4,11,18H,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine has a molecular weight of 342.63 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 82783004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).