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

Analyze 3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline
CID 63738932
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 61040182
2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
CID 61037918
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
CID 94812382
2-chloro-4-(oxan-3-ylmethylamino)benzonitrile
CID 62945030
2-chloro-5-(oxan-3-ylmethylamino)benzonitrile
CID 63737537
4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
CID 113235309
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
4-(oxan-3-ylmethylamino)cinnoline-3-carbonitrile
CID 64898322
3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63239224
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134

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).