2-fluoro-5-(oxepan-4-ylamino)benzonitrile

C13H15FN2O — CID 65079147

IUPAC2-fluoro-5-(oxepan-4-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCOCC2)ccc1F
InChIInChI=1S/C13H15FN2O/c14-13-4-3-12(8-10(13)9-15)16-11-2-1-6-17-7-5-11/h3-4,8,11,16H,1-2,5-7H2
InChIKeyPDUWFMWHZHZXTP-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.68
Rot. Bonds2

About 2-fluoro-5-(oxepan-4-ylamino)benzonitrile

2-fluoro-5-(oxepan-4-ylamino)benzonitrile (PubChem CID 65079147) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-5-(oxepan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(oxepan-4-ylamino)benzonitrile
PubChem CID65079147
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-5-(oxepan-4-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCOCC2)ccc1F
InChIInChI=1S/C13H15FN2O/c14-13-4-3-12(8-10(13)9-15)16-11-2-1-6-17-7-5-11/h3-4,8,11,16H,1-2,5-7H2
InChIKeyPDUWFMWHZHZXTP-UHFFFAOYSA-N
XLogP2.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(oxepan-4-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(oxepan-4-ylamino)benzonitrile (CID 65079147) is 2-fluoro-5-(oxepan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(oxepan-4-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(oxepan-4-ylamino)benzonitrile is N#Cc1cc(NC2CCCOCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(oxepan-4-ylamino)benzonitrile?
The InChIKey is PDUWFMWHZHZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-4-3-12(8-10(13)9-15)16-11-2-1-6-17-7-5-11/h3-4,8,11,16H,1-2,5-7H2.
What are the key properties of 2-fluoro-5-(oxepan-4-ylamino)benzonitrile?
2-fluoro-5-(oxepan-4-ylamino)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(oxepan-4-ylamino)benzonitrile is sourced from PubChem (CID 65079147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).