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

C13H12ClF2NS — CID 104991309

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
SMILESCNC(c1csc(C)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2NS/c1-7-3-8(6-18-7)13(17-2)9-4-12(16)10(14)5-11(9)15/h3-6,13,17H,1-2H3
InChIKeyBBOAYTPMWGYUDY-UHFFFAOYSA-N
MW287.76 g/mol
LogP4.30
Rot. Bonds3

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

1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine (PubChem CID 104991309) 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-(5-methylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
PubChem CID104991309
Molecular FormulaC13H12ClF2NS
Molecular Weight287.76 g/mol
Exact Mass287.03
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
SMILESCNC(c1csc(C)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2NS/c1-7-3-8(6-18-7)13(17-2)9-4-12(16)10(14)5-11(9)15/h3-6,13,17H,1-2H3
InChIKeyBBOAYTPMWGYUDY-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-2,5-difluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016434
1-(2-chlorofuran-3-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 106692255
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102841710
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 82782544
1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 82783004
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 115808682
1-(4-chloro-2,5-difluorophenyl)-1-(furan-2-yl)-N-methylmethanamine
CID 82783225
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 103406327
N-methyl-1-(4-methylsulfanylphenyl)-1-(5-methylthiophen-3-yl)methanamine
CID 104991576
1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018615
1-(3-chloro-4-methylphenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302453
1-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 65105134

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine (CID 104991309) is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine is CNC(c1csc(C)c1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The InChIKey is BBOAYTPMWGYUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NS/c1-7-3-8(6-18-7)13(17-2)9-4-12(16)10(14)5-11(9)15/h3-6,13,17H,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-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-(5-methylthiophen-3-yl)methanamine is sourced from PubChem (CID 104991309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).