3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile

C13H14F2N2O — CID 78988384

IUPAC3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCC2CCCOC2)c(F)c1
InChIInChI=1S/C13H14F2N2O/c14-11-4-10(6-16)5-12(15)13(11)17-7-9-2-1-3-18-8-9/h4-5,9,17H,1-3,7-8H2
InChIKeyFQCXJTRVUKQVRU-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.67
Rot. Bonds3

About 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile

3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile (PubChem CID 78988384) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
PubChem CID78988384
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCC2CCCOC2)c(F)c1
InChIInChI=1S/C13H14F2N2O/c14-11-4-10(6-16)5-12(15)13(11)17-7-9-2-1-3-18-8-9/h4-5,9,17H,1-3,7-8H2
InChIKeyFQCXJTRVUKQVRU-UHFFFAOYSA-N
XLogP2.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile (CID 78988384) is 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile is N#Cc1cc(F)c(NCC2CCCOC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile?
The InChIKey is FQCXJTRVUKQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-11-4-10(6-16)5-12(15)13(11)17-7-9-2-1-3-18-8-9/h4-5,9,17H,1-3,7-8H2.
What are the key properties of 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile?
3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 78988384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).