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

C13H9ClF2N2S — CID 106034926

IUPAC4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Cl)s2)c(F)c1F
InChIInChI=1S/C13H9ClF2N2S/c14-11-4-2-9(19-11)5-6-18-10-3-1-8(7-17)12(15)13(10)16/h1-4,18H,5-6H2
InChIKeyUATXOPORSBBWAH-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.21
Rot. Bonds4

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

4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile (PubChem CID 106034926) has the molecular formula C13H9ClF2N2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
PubChem CID106034926
Molecular FormulaC13H9ClF2N2S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Cl)s2)c(F)c1F
InChIInChI=1S/C13H9ClF2N2S/c14-11-4-2-9(19-11)5-6-18-10-3-1-8(7-17)12(15)13(10)16/h1-4,18H,5-6H2
InChIKeyUATXOPORSBBWAH-UHFFFAOYSA-N
XLogP4.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 106034976
2,3-difluoro-4-(2-phenylethylamino)benzonitrile
CID 107933230
4-[2-(3,5-difluorophenyl)ethylamino]-2,3-difluorobenzonitrile
CID 107933737
3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 106034984
5-[2-(5-chlorothiophen-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 106034929
4-[(4-chlorophenyl)methylamino]-2,3-difluorobenzonitrile
CID 107933302
3-[2-(5-chlorothiophen-2-yl)ethylamino]pyridazine-4-carbonitrile
CID 106034912
4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
CID 106042994
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
4-(2-chloroprop-2-enylamino)-2,3-difluorobenzonitrile
CID 107934150
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
2-(4-cyano-2,3-difluoroanilino)ethylurea
CID 107934087

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile (CID 106034926) is 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile is N#Cc1ccc(NCCc2ccc(Cl)s2)c(F)c1F.
What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile?
The InChIKey is UATXOPORSBBWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2S/c14-11-4-2-9(19-11)5-6-18-10-3-1-8(7-17)12(15)13(10)16/h1-4,18H,5-6H2.
What are the key properties of 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile?
4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile has a molecular weight of 298.75 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 106034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).