N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline

C13H12Cl2FNS — CID 114254499

IUPACN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline
SMILESCc1cccc(NC(C)c2cc(Cl)sc2Cl)c1F
InChIInChI=1S/C13H12Cl2FNS/c1-7-4-3-5-10(12(7)16)17-8(2)9-6-11(14)18-13(9)15/h3-6,8,17H,1-2H3
InChIKeyOUCGOTYFNPCGSX-UHFFFAOYSA-N
MW304.22 g/mol
LogP5.68
Rot. Bonds3

About N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline

N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline (PubChem CID 114254499) has the molecular formula C13H12Cl2FNS and a molecular weight of 304.22 g/mol. Its IUPAC name is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline
PubChem CID114254499
Molecular FormulaC13H12Cl2FNS
Molecular Weight304.22 g/mol
Exact Mass303.01
IUPAC NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline
SMILESCc1cccc(NC(C)c2cc(Cl)sc2Cl)c1F
InChIInChI=1S/C13H12Cl2FNS/c1-7-4-3-5-10(12(7)16)17-8(2)9-6-11(14)18-13(9)15/h3-6,8,17H,1-2H3
InChIKeyOUCGOTYFNPCGSX-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-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]aniline
CID 114082620
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4-methylpyridin-3-amine
CID 114082718
2-bromo-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]pyridin-3-amine
CID 114082836
2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine
CID 114082835
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoroaniline
CID 61076982
2-fluoro-3-methyl-N-(1-thiophen-3-ylethyl)aniline
CID 115923359
3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43122944
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylaniline
CID 43766127
1-(2,5-dichlorothiophen-3-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 103775330
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
4-[1-(2,3-dimethylanilino)ethyl]-3-fluorophenol
CID 107714598
1-(2,5-dichlorothiophen-3-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 43486798

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline?
The IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline (CID 114254499) is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline.
What is the SMILES notation for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline?
The canonical SMILES for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline is Cc1cccc(NC(C)c2cc(Cl)sc2Cl)c1F.
What is the InChIKey of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline?
The InChIKey is OUCGOTYFNPCGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNS/c1-7-4-3-5-10(12(7)16)17-8(2)9-6-11(14)18-13(9)15/h3-6,8,17H,1-2H3.
What are the key properties of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline?
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline 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 N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline is sourced from PubChem (CID 114254499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).