3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile

C13H10ClFN2S — CID 106034984

IUPAC3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NCCc2ccc(Cl)s2)c1
InChIInChI=1S/C13H10ClFN2S/c14-13-2-1-12(18-13)3-4-17-11-6-9(8-16)5-10(15)7-11/h1-2,5-7,17H,3-4H2
InChIKeyMPWVACBHSXICOT-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.07
Rot. Bonds4

About 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile

3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile (PubChem CID 106034984) has the molecular formula C13H10ClFN2S and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
PubChem CID106034984
Molecular FormulaC13H10ClFN2S
Molecular Weight280.75 g/mol
Exact Mass280.02
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NCCc2ccc(Cl)s2)c1
InChIInChI=1S/C13H10ClFN2S/c14-13-2-1-12(18-13)3-4-17-11-6-9(8-16)5-10(15)7-11/h1-2,5-7,17H,3-4H2
InChIKeyMPWVACBHSXICOT-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 114139098
4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
CID 106034926
5-[2-(5-chlorothiophen-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 106034929
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
4-N-[2-(5-chlorothiophen-2-yl)ethyl]benzene-1,2,4-triamine
CID 106037251
4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 106034976
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
6-[2-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106048793
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103
2-[2-(5-chlorothiophen-2-yl)ethylamino]pyrimidine-4-carbonitrile
CID 106034899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile (CID 106034984) is 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(NCCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
The InChIKey is MPWVACBHSXICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-13-2-1-12(18-13)3-4-17-11-6-9(8-16)5-10(15)7-11/h1-2,5-7,17H,3-4H2.
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile?
3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile has a molecular weight of 280.75 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 106034984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).