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

C14H21FN2O2 — CID 55215509

IUPAC4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
SMILESCCOc1cc(N2CCCOC(C)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2O2/c1-3-18-14-8-13(12(16)7-11(14)15)17-5-4-6-19-10(2)9-17/h7-8,10H,3-6,9,16H2,1-2H3
InChIKeyZRCCTWPHITUSAE-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.42
Rot. Bonds3

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

4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline (PubChem CID 55215509) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
PubChem CID55215509
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
SMILESCCOc1cc(N2CCCOC(C)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2O2/c1-3-18-14-8-13(12(16)7-11(14)15)17-5-4-6-19-10(2)9-17/h7-8,10H,3-6,9,16H2,1-2H3
InChIKeyZRCCTWPHITUSAE-UHFFFAOYSA-N
XLogP2.42
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.42
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 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline (CID 55215509) is 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline is CCOc1cc(N2CCCOC(C)C2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
The InChIKey is ZRCCTWPHITUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-3-18-14-8-13(12(16)7-11(14)15)17-5-4-6-19-10(2)9-17/h7-8,10H,3-6,9,16H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline has a molecular weight of 268.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 55215509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).