3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile

C14H12F2N2O — CID 78988459

IUPAC3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
SMILESCc1occc1CN(C)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H12F2N2O/c1-9-11(3-4-19-9)8-18(2)14-12(15)5-10(7-17)6-13(14)16/h3-6H,8H2,1-2H3
InChIKeyZJIMODSBOUREBS-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.37
Rot. Bonds3

About 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile

3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile (PubChem CID 78988459) has the molecular formula C14H12F2N2O and a molecular weight of 262.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
PubChem CID78988459
Molecular FormulaC14H12F2N2O
Molecular Weight262.26 g/mol
Exact Mass262.09
IUPAC Name3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
SMILESCc1occc1CN(C)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H12F2N2O/c1-9-11(3-4-19-9)8-18(2)14-12(15)5-10(7-17)6-13(14)16/h3-6H,8H2,1-2H3
InChIKeyZJIMODSBOUREBS-UHFFFAOYSA-N
XLogP3.37
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile (CID 78988459) is 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile is Cc1occc1CN(C)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
The InChIKey is ZJIMODSBOUREBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O/c1-9-11(3-4-19-9)8-18(2)14-12(15)5-10(7-17)6-13(14)16/h3-6H,8H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile has a molecular weight of 262.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 78988459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).