4-(3-chloro-5-fluoroanilino)azepan-2-one

C12H14ClFN2O — CID 107364697

IUPAC4-(3-chloro-5-fluoroanilino)azepan-2-one
SMILESO=C1CC(Nc2cc(F)cc(Cl)c2)CCCN1
InChIInChI=1S/C12H14ClFN2O/c13-8-4-9(14)6-11(5-8)16-10-2-1-3-15-12(17)7-10/h4-6,10,16H,1-3,7H2,(H,15,17)
InChIKeyZKYZBBXMAXXFEH-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.56
Rot. Bonds2

About 4-(3-chloro-5-fluoroanilino)azepan-2-one

4-(3-chloro-5-fluoroanilino)azepan-2-one (PubChem CID 107364697) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 4-(3-chloro-5-fluoroanilino)azepan-2-one.

Molecular Properties

Compound Name4-(3-chloro-5-fluoroanilino)azepan-2-one
PubChem CID107364697
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name4-(3-chloro-5-fluoroanilino)azepan-2-one
SMILESO=C1CC(Nc2cc(F)cc(Cl)c2)CCCN1
InChIInChI=1S/C12H14ClFN2O/c13-8-4-9(14)6-11(5-8)16-10-2-1-3-15-12(17)7-10/h4-6,10,16H,1-3,7H2,(H,15,17)
InChIKeyZKYZBBXMAXXFEH-UHFFFAOYSA-N
XLogP2.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluoroanilino)azepan-2-one?
The IUPAC name of 4-(3-chloro-5-fluoroanilino)azepan-2-one (CID 107364697) is 4-(3-chloro-5-fluoroanilino)azepan-2-one.
What is the SMILES notation for 4-(3-chloro-5-fluoroanilino)azepan-2-one?
The canonical SMILES for 4-(3-chloro-5-fluoroanilino)azepan-2-one is O=C1CC(Nc2cc(F)cc(Cl)c2)CCCN1.
What is the InChIKey of 4-(3-chloro-5-fluoroanilino)azepan-2-one?
The InChIKey is ZKYZBBXMAXXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-8-4-9(14)6-11(5-8)16-10-2-1-3-15-12(17)7-10/h4-6,10,16H,1-3,7H2,(H,15,17).
What are the key properties of 4-(3-chloro-5-fluoroanilino)azepan-2-one?
4-(3-chloro-5-fluoroanilino)azepan-2-one has a molecular weight of 256.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluoroanilino)azepan-2-one is sourced from PubChem (CID 107364697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).