4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline

C13H16F3NO3 — CID 63594226

IUPAC4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
SMILESNc1cc(F)c(OC(F)F)cc1OCC1CCOCC1
InChIInChI=1S/C13H16F3NO3/c14-9-5-10(17)12(6-11(9)20-13(15)16)19-7-8-1-3-18-4-2-8/h5-6,8,13H,1-4,7,17H2
InChIKeyHBROLTAXQOABLP-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.81
Rot. Bonds5

About 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline

4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline (PubChem CID 63594226) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
PubChem CID63594226
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
SMILESNc1cc(F)c(OC(F)F)cc1OCC1CCOCC1
InChIInChI=1S/C13H16F3NO3/c14-9-5-10(17)12(6-11(9)20-13(15)16)19-7-8-1-3-18-4-2-8/h5-6,8,13H,1-4,7,17H2
InChIKeyHBROLTAXQOABLP-UHFFFAOYSA-N
XLogP2.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.81
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-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline (CID 63594226) is 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline is Nc1cc(F)c(OC(F)F)cc1OCC1CCOCC1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline?
The InChIKey is HBROLTAXQOABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-9-5-10(17)12(6-11(9)20-13(15)16)19-7-8-1-3-18-4-2-8/h5-6,8,13H,1-4,7,17H2.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline?
4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline has a molecular weight of 291.27 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline is sourced from PubChem (CID 63594226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).