3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline

C14H19F2NO3 — CID 14697182

IUPAC3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline
SMILESC[C@H](COc1c(N)ccc(F)c1F)OC1CCCCO1
InChIInChI=1S/C14H19F2NO3/c1-9(20-12-4-2-3-7-18-12)8-19-14-11(17)6-5-10(15)13(14)16/h5-6,9,12H,2-4,7-8,17H2,1H3/t9-,12?/m1/s1
InChIKeyCYWCDJOTYYGGKZ-PKEIRNPWSA-N
MW287.31 g/mol
LogP2.86
Rot. Bonds5

About 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline

3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline (PubChem CID 14697182) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline.

Molecular Properties

Compound Name3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline
PubChem CID14697182
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline
SMILESC[C@H](COc1c(N)ccc(F)c1F)OC1CCCCO1
InChIInChI=1S/C14H19F2NO3/c1-9(20-12-4-2-3-7-18-12)8-19-14-11(17)6-5-10(15)13(14)16/h5-6,9,12H,2-4,7-8,17H2,1H3/t9-,12?/m1/s1
InChIKeyCYWCDJOTYYGGKZ-PKEIRNPWSA-N
XLogP2.86
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.86
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 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline?
The IUPAC name of 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline (CID 14697182) is 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline.
What is the SMILES notation for 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline?
The canonical SMILES for 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline is C[C@H](COc1c(N)ccc(F)c1F)OC1CCCCO1.
What is the InChIKey of 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline?
The InChIKey is CYWCDJOTYYGGKZ-PKEIRNPWSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-9(20-12-4-2-3-7-18-12)8-19-14-11(17)6-5-10(15)13(14)16/h5-6,9,12H,2-4,7-8,17H2,1H3/t9-,12?/m1/s1.
What are the key properties of 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline?
3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline has a molecular weight of 287.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[(2R)-2-(oxan-2-yloxy)propoxy]aniline is sourced from PubChem (CID 14697182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).