4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile

C13H9ClF2N2S — CID 78988488

IUPAC4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
SMILESCC(Nc1c(F)cc(C#N)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClF2N2S/c1-7(11-2-3-12(14)19-11)18-13-9(15)4-8(6-17)5-10(13)16/h2-5,7,18H,1H3
InChIKeyWAWPCASKFZQPIM-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.72
Rot. Bonds3

About 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile

4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile (PubChem CID 78988488) has the molecular formula C13H9ClF2N2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
PubChem CID78988488
Molecular FormulaC13H9ClF2N2S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
SMILESCC(Nc1c(F)cc(C#N)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClF2N2S/c1-7(11-2-3-12(14)19-11)18-13-9(15)4-8(6-17)5-10(13)16/h2-5,7,18H,1H3
InChIKeyWAWPCASKFZQPIM-UHFFFAOYSA-N
XLogP4.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline
CID 65469266
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643647
6-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-3-carbonitrile
CID 55025215
3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 54955056
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluoro-4-methylaniline
CID 43439176
4-[1-(4-ethylphenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988390
4-[1-(5-chlorothiophen-2-yl)ethylamino]cinnoline-3-carbonitrile
CID 64897695
4-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-2-carbonitrile
CID 55209675
3,5-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43438966
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
CID 94814048

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile (CID 78988488) is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile is CC(Nc1c(F)cc(C#N)cc1F)c1ccc(Cl)s1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile?
The InChIKey is WAWPCASKFZQPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2S/c1-7(11-2-3-12(14)19-11)18-13-9(15)4-8(6-17)5-10(13)16/h2-5,7,18H,1H3.
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile?
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile has a molecular weight of 298.75 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 78988488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).