1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile

C12H12F2N2O — CID 178057436

IUPAC1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile
SMILESCOc1c(N2CCCC2C#N)ccc(F)c1F
InChIInChI=1S/C12H12F2N2O/c1-17-12-10(5-4-9(13)11(12)14)16-6-2-3-8(16)7-15/h4-5,8H,2-3,6H2,1H3
InChIKeyVDVDZXFDLBEWHN-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.47
Rot. Bonds2

About 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile

1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile (PubChem CID 178057436) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile
PubChem CID178057436
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile
SMILESCOc1c(N2CCCC2C#N)ccc(F)c1F
InChIInChI=1S/C12H12F2N2O/c1-17-12-10(5-4-9(13)11(12)14)16-6-2-3-8(16)7-15/h4-5,8H,2-3,6H2,1H3
InChIKeyVDVDZXFDLBEWHN-UHFFFAOYSA-N
XLogP2.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile (CID 178057436) is 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile is COc1c(N2CCCC2C#N)ccc(F)c1F.
What is the InChIKey of 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile?
The InChIKey is VDVDZXFDLBEWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-17-12-10(5-4-9(13)11(12)14)16-6-2-3-8(16)7-15/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile?
1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile has a molecular weight of 238.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-methoxyphenyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 178057436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).