4-(3-fluoro-4-methylanilino)azepan-2-one

C13H17FN2O — CID 63904631

IUPAC4-(3-fluoro-4-methylanilino)azepan-2-one
SMILESCc1ccc(NC2CCCNC(=O)C2)cc1F
InChIInChI=1S/C13H17FN2O/c1-9-4-5-11(7-12(9)14)16-10-3-2-6-15-13(17)8-10/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyLSMMBEVHDRVOPF-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.21
Rot. Bonds2

About 4-(3-fluoro-4-methylanilino)azepan-2-one

4-(3-fluoro-4-methylanilino)azepan-2-one (PubChem CID 63904631) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(3-fluoro-4-methylanilino)azepan-2-one
PubChem CID63904631
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-(3-fluoro-4-methylanilino)azepan-2-one
SMILESCc1ccc(NC2CCCNC(=O)C2)cc1F
InChIInChI=1S/C13H17FN2O/c1-9-4-5-11(7-12(9)14)16-10-3-2-6-15-13(17)8-10/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyLSMMBEVHDRVOPF-UHFFFAOYSA-N
XLogP2.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylanilino)azepan-2-one?
The IUPAC name of 4-(3-fluoro-4-methylanilino)azepan-2-one (CID 63904631) is 4-(3-fluoro-4-methylanilino)azepan-2-one.
What is the SMILES notation for 4-(3-fluoro-4-methylanilino)azepan-2-one?
The canonical SMILES for 4-(3-fluoro-4-methylanilino)azepan-2-one is Cc1ccc(NC2CCCNC(=O)C2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylanilino)azepan-2-one?
The InChIKey is LSMMBEVHDRVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-4-5-11(7-12(9)14)16-10-3-2-6-15-13(17)8-10/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of 4-(3-fluoro-4-methylanilino)azepan-2-one?
4-(3-fluoro-4-methylanilino)azepan-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylanilino)azepan-2-one is sourced from PubChem (CID 63904631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).