3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline

C12H10Cl2FNS — CID 107572860

IUPAC3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccsc1
InChIInChI=1S/C12H10Cl2FNS/c1-7(8-2-3-17-6-8)16-9-4-10(13)12(15)11(14)5-9/h2-7,16H,1H3
InChIKeyQRANXNUITHMUHM-UHFFFAOYSA-N
MW290.19 g/mol
LogP5.37
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline

3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline (PubChem CID 107572860) has the molecular formula C12H10Cl2FNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline
PubChem CID107572860
Molecular FormulaC12H10Cl2FNS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccsc1
InChIInChI=1S/C12H10Cl2FNS/c1-7(8-2-3-17-6-8)16-9-4-10(13)12(15)11(14)5-9/h2-7,16H,1H3
InChIKeyQRANXNUITHMUHM-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.19
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(1-thiophen-3-ylethyl)aniline
CID 62091709
2-chloro-1-N,1-N-dimethyl-4-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 55032721
N-(1-thiophen-3-ylethyl)aniline
CID 62090283
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
4-bromo-2-chloro-N-(1-thiophen-3-ylethyl)aniline
CID 63423180
2-fluoro-5-(1-thiophen-3-ylethylamino)benzonitrile
CID 55058157
N-(1-thiophen-3-ylethyl)pyrimidin-5-amine
CID 107588181
3,5-dichloro-N-[1-(2,6-difluorophenyl)ethyl]-4-fluoroaniline
CID 107572509
3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
CID 62841671
2-fluoro-3-methyl-N-(1-thiophen-3-ylethyl)aniline
CID 115923359
2,3-difluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62089841
3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
CID 107572608

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline (CID 107572860) is 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline is CC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccsc1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline?
The InChIKey is QRANXNUITHMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNS/c1-7(8-2-3-17-6-8)16-9-4-10(13)12(15)11(14)5-9/h2-7,16H,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline?
3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline has a molecular weight of 290.19 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 107572860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).