1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine

C13H12ClF2NS — CID 102841710

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
SMILESCNC(c1cc(F)c(Cl)cc1F)c1ccsc1C
InChIInChI=1S/C13H12ClF2NS/c1-7-8(3-4-18-7)13(17-2)9-5-12(16)10(14)6-11(9)15/h3-6,13,17H,1-2H3
InChIKeyFWWPCRWFDYVCGF-UHFFFAOYSA-N
MW287.76 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine

1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine (PubChem CID 102841710) has the molecular formula C13H12ClF2NS and a molecular weight of 287.76 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
PubChem CID102841710
Molecular FormulaC13H12ClF2NS
Molecular Weight287.76 g/mol
Exact Mass287.03
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
SMILESCNC(c1cc(F)c(Cl)cc1F)c1ccsc1C
InChIInChI=1S/C13H12ClF2NS/c1-7-8(3-4-18-7)13(17-2)9-5-12(16)10(14)6-11(9)15/h3-6,13,17H,1-2H3
InChIKeyFWWPCRWFDYVCGF-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 54.30
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-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991309
1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 82783004
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102831967
1-(4-chloro-2,5-difluorophenyl)-1-(furan-2-yl)-N-methylmethanamine
CID 82783225
[(3-chloro-4-fluorophenyl)-(2-methylthiophen-3-yl)methyl]hydrazine
CID 102842754
1-(4-chloro-2,5-difluorophenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 82772858
1-(4-chloro-2,5-difluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016434
1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 103216562
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 82782544
[(2-methylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]hydrazine
CID 102842698
1-(3-chlorothiophen-2-yl)-1-(2-fluoro-4-methylphenyl)-N-methylmethanamine
CID 80529274
N-methyl-1-(2-methylthiophen-3-yl)-1-(3-methylthiophen-2-yl)methanamine
CID 102841226

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine (CID 102841710) is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine is CNC(c1cc(F)c(Cl)cc1F)c1ccsc1C.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
The InChIKey is FWWPCRWFDYVCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NS/c1-7-8(3-4-18-7)13(17-2)9-5-12(16)10(14)6-11(9)15/h3-6,13,17H,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine has a molecular weight of 287.76 g/mol, XLogP of 4.30, 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)-N-methyl-1-(2-methylthiophen-3-yl)methanamine is sourced from PubChem (CID 102841710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).