5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline

C12H17FN2O2 — CID 63598726

IUPAC5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline
SMILESCOc1cc(N2CCCOCC2)c(N)cc1F
InChIInChI=1S/C12H17FN2O2/c1-16-12-8-11(10(14)7-9(12)13)15-3-2-5-17-6-4-15/h7-8H,2-6,14H2,1H3
InChIKeyRNEGHIWQVURQFJ-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.64
Rot. Bonds2

About 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline

5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline (PubChem CID 63598726) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline
PubChem CID63598726
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline
SMILESCOc1cc(N2CCCOCC2)c(N)cc1F
InChIInChI=1S/C12H17FN2O2/c1-16-12-8-11(10(14)7-9(12)13)15-3-2-5-17-6-4-15/h7-8H,2-6,14H2,1H3
InChIKeyRNEGHIWQVURQFJ-UHFFFAOYSA-N
XLogP1.64
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline (CID 63598726) is 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline is COc1cc(N2CCCOCC2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline?
The InChIKey is RNEGHIWQVURQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-16-12-8-11(10(14)7-9(12)13)15-3-2-5-17-6-4-15/h7-8H,2-6,14H2,1H3.
What are the key properties of 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline?
5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline has a molecular weight of 240.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 63598726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).