2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C13H12Cl2FNS — CID 83077042

IUPAC2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H12Cl2FNS/c1-7-3-4-18-13(7)8(2)17-12-10(14)5-9(16)6-11(12)15/h3-6,8,17H,1-2H3
InChIKeyWZFJDSBQMSXALJ-UHFFFAOYSA-N
MW304.22 g/mol
LogP5.68
Rot. Bonds3

About 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 83077042) has the molecular formula C13H12Cl2FNS and a molecular weight of 304.22 g/mol. Its IUPAC name is 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID83077042
Molecular FormulaC13H12Cl2FNS
Molecular Weight304.22 g/mol
Exact Mass303.01
IUPAC Name2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H12Cl2FNS/c1-7-3-4-18-13(7)8(2)17-12-10(14)5-9(16)6-11(12)15/h3-6,8,17H,1-2H3
InChIKeyWZFJDSBQMSXALJ-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.22
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993019
5-fluoro-2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993598
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
2,6-dichloro-4-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 83076710
2,6-dichloro-4-fluoro-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 83076313
2,6-dichloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-fluoroaniline
CID 83076291
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63990811
3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-5-nitroaniline
CID 107334483
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993191
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
2-bromo-6-chloro-4-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107610172

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 83077042) is 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is Cc1ccsc1C(C)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is WZFJDSBQMSXALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNS/c1-7-3-4-18-13(7)8(2)17-12-10(14)5-9(16)6-11(12)15/h3-6,8,17H,1-2H3.
What are the key properties of 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 304.22 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 83077042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).