2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile

C12H12F2N2O — CID 114017704

IUPAC2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCOC2)c(F)c1F
InChIInChI=1S/C12H12F2N2O/c13-11-9(5-15)1-2-10(12(11)14)16-6-8-3-4-17-7-8/h1-2,8,16H,3-4,6-7H2
InChIKeyUMLDMGGDADMWBP-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.28
Rot. Bonds3

About 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile

2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile (PubChem CID 114017704) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
PubChem CID114017704
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCOC2)c(F)c1F
InChIInChI=1S/C12H12F2N2O/c13-11-9(5-15)1-2-10(12(11)14)16-6-8-3-4-17-7-8/h1-2,8,16H,3-4,6-7H2
InChIKeyUMLDMGGDADMWBP-UHFFFAOYSA-N
XLogP2.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile (CID 114017704) is 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCOC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
The InChIKey is UMLDMGGDADMWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c13-11-9(5-15)1-2-10(12(11)14)16-6-8-3-4-17-7-8/h1-2,8,16H,3-4,6-7H2.
What are the key properties of 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile has a molecular weight of 238.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 114017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).