1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine

C14H14ClF2NS — CID 103402443

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(F)c1)c1scc(C)c1Cl
InChIInChI=1S/C14H14ClF2NS/c1-8-7-19-14(13(8)15)12(18-2)6-9-3-4-10(16)11(17)5-9/h3-5,7,12,18H,6H2,1-2H3
InChIKeyCZRPUQOSCVLLAZ-UHFFFAOYSA-N
MW301.79 g/mol
LogP4.49
Rot. Bonds4

About 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine

1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine (PubChem CID 103402443) has the molecular formula C14H14ClF2NS and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
PubChem CID103402443
Molecular FormulaC14H14ClF2NS
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(F)c1)c1scc(C)c1Cl
InChIInChI=1S/C14H14ClF2NS/c1-8-7-19-14(13(8)15)12(18-2)6-9-3-4-10(16)11(17)5-9/h3-5,7,12,18H,6H2,1-2H3
InChIKeyCZRPUQOSCVLLAZ-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 103405485
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
CID 103405383
2-(3,4-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)ethanamine
CID 104991463
1-(2-chloro-4,5-difluorophenyl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 107476269
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
1-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 102827313
3-chloro-2-[chloro-(3,4-difluorophenyl)methyl]-4-methylthiophene
CID 103404573
1-(3-chloro-4-methylthiophen-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylethanamine
CID 103406934
2-(3,4-difluorophenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105175945
2-(3,4-difluorophenyl)-N-methyl-1-(1,3-thiazol-5-yl)ethanamine
CID 82923273
2-(4-chloro-3-fluorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 107884560
[2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethyl]hydrazine
CID 103408502

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine (CID 103402443) is 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)c(F)c1)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
The InChIKey is CZRPUQOSCVLLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NS/c1-8-7-19-14(13(8)15)12(18-2)6-9-3-4-10(16)11(17)5-9/h3-5,7,12,18H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine has a molecular weight of 301.79 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 103402443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).