4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one

C13H14BrF3N2O2 — CID 107336161

IUPAC4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
SMILESO=C1CC(Nc2ccc(OC(F)(F)F)c(Br)c2)CCCN1
InChIInChI=1S/C13H14BrF3N2O2/c14-10-6-9(3-4-11(10)21-13(15,16)17)19-8-2-1-5-18-12(20)7-8/h3-4,6,8,19H,1-2,5,7H2,(H,18,20)
InChIKeyIMUFECXSXIMPKZ-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.43
Rot. Bonds3

About 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one

4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one (PubChem CID 107336161) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one.

Molecular Properties

Compound Name4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
PubChem CID107336161
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
SMILESO=C1CC(Nc2ccc(OC(F)(F)F)c(Br)c2)CCCN1
InChIInChI=1S/C13H14BrF3N2O2/c14-10-6-9(3-4-11(10)21-13(15,16)17)19-8-2-1-5-18-12(20)7-8/h3-4,6,8,19H,1-2,5,7H2,(H,18,20)
InChIKeyIMUFECXSXIMPKZ-UHFFFAOYSA-N
XLogP3.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
CID 63905394
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 107335872
3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
CID 107335818
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
4-(3-fluoro-4-methylanilino)azepan-2-one
CID 63904631
4-(4-bromo-3,5-dimethylanilino)azepan-2-one
CID 107573324
3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 107335998
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 107336406
4-(4-propan-2-ylanilino)azepan-2-one
CID 63904819
4-(4-bromo-2,6-difluoroanilino)azepan-2-one
CID 65469359
4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
CID 63888509

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one?
The IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one (CID 107336161) is 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one.
What is the SMILES notation for 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one?
The canonical SMILES for 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one is O=C1CC(Nc2ccc(OC(F)(F)F)c(Br)c2)CCCN1.
What is the InChIKey of 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one?
The InChIKey is IMUFECXSXIMPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-10-6-9(3-4-11(10)21-13(15,16)17)19-8-2-1-5-18-12(20)7-8/h3-4,6,8,19H,1-2,5,7H2,(H,18,20).
What are the key properties of 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one?
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one has a molecular weight of 367.17 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one is sourced from PubChem (CID 107336161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).