5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile

C12H8ClFN2O — CID 113481534

IUPAC5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C12H8ClFN2O/c13-11-4-1-8(5-12(11)14)16-7-10-3-2-9(6-15)17-10/h1-5,16H,7H2
InChIKeyDYZOJCLGBBOVHY-UHFFFAOYSA-N
MW250.66 g/mol
LogP3.56
Rot. Bonds3

About 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile

5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile (PubChem CID 113481534) has the molecular formula C12H8ClFN2O and a molecular weight of 250.66 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
PubChem CID113481534
Molecular FormulaC12H8ClFN2O
Molecular Weight250.66 g/mol
Exact Mass250.03
IUPAC Name5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C12H8ClFN2O/c13-11-4-1-8(5-12(11)14)16-7-10-3-2-9(6-15)17-10/h1-5,16H,7H2
InChIKeyDYZOJCLGBBOVHY-UHFFFAOYSA-N
XLogP3.56
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
CID 107678453
5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
CID 115743234
5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
CID 115671135
5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
CID 103818814
N-[3-[(5-cyanofuran-2-yl)methylamino]phenyl]acetamide
CID 115652476
5-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]furan-2-carbonitrile
CID 115743919
5-[(pyridin-3-ylamino)methyl]furan-2-carbonitrile
CID 115692616
5-[(3-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
CID 115743993
5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile
CID 103478709
4-[(5-bromofuran-2-yl)methylamino]-2-chlorobenzonitrile
CID 43348034
2-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 64578988

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile (CID 113481534) is 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNc2ccc(Cl)c(F)c2)o1.
What is the InChIKey of 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile?
The InChIKey is DYZOJCLGBBOVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O/c13-11-4-1-8(5-12(11)14)16-7-10-3-2-9(6-15)17-10/h1-5,16H,7H2.
What are the key properties of 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile?
5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile has a molecular weight of 250.66 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 113481534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).