3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile

C15H14F2N2OS — CID 60918218

IUPAC3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2ccc(CSC(F)F)o2)c1
InChIInChI=1S/C15H14F2N2OS/c16-15(17)21-10-14-5-4-13(20-14)9-19-8-12-3-1-2-11(6-12)7-18/h1-6,15,19H,8-10H2
InChIKeyPEDWSHDHULKWST-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.90
Rot. Bonds7

About 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile

3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile (PubChem CID 60918218) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile
PubChem CID60918218
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2ccc(CSC(F)F)o2)c1
InChIInChI=1S/C15H14F2N2OS/c16-15(17)21-10-14-5-4-13(20-14)9-19-8-12-3-1-2-11(6-12)7-18/h1-6,15,19H,8-10H2
InChIKeyPEDWSHDHULKWST-UHFFFAOYSA-N
XLogP3.90
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
CID 66408745
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile (CID 60918218) is 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile is N#Cc1cccc(CNCc2ccc(CSC(F)F)o2)c1.
What is the InChIKey of 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile?
The InChIKey is PEDWSHDHULKWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c16-15(17)21-10-14-5-4-13(20-14)9-19-8-12-3-1-2-11(6-12)7-18/h1-6,15,19H,8-10H2.
What are the key properties of 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile?
3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 308.35 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 60918218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).