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

C14H20FNO3 — CID 55216471

IUPAC4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline
SMILESCCOc1cc(OCC2CCCCO2)c(N)cc1F
InChIInChI=1S/C14H20FNO3/c1-2-17-13-8-14(12(16)7-11(13)15)19-9-10-5-3-4-6-18-10/h7-8,10H,2-6,9,16H2,1H3
InChIKeyCBZWMYQSZZFUSC-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.75
Rot. Bonds5

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

4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline (PubChem CID 55216471) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline
PubChem CID55216471
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline
SMILESCCOc1cc(OCC2CCCCO2)c(N)cc1F
InChIInChI=1S/C14H20FNO3/c1-2-17-13-8-14(12(16)7-11(13)15)19-9-10-5-3-4-6-18-10/h7-8,10H,2-6,9,16H2,1H3
InChIKeyCBZWMYQSZZFUSC-UHFFFAOYSA-N
XLogP2.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 116736435
4-ethoxy-5-fluoro-2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 63592689
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
4-ethoxy-5-fluoro-2-N-methyl-2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 63592517
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
2-cyclohexyloxy-4-ethoxy-5-fluoroaniline
CID 63594138
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
2-(cyclohexylmethoxy)-5-fluoro-4-methoxyaniline
CID 63599846
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline (CID 55216471) is 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline is CCOc1cc(OCC2CCCCO2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
The InChIKey is CBZWMYQSZZFUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-2-17-13-8-14(12(16)7-11(13)15)19-9-10-5-3-4-6-18-10/h7-8,10H,2-6,9,16H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline has a molecular weight of 269.32 g/mol, XLogP of 2.75, 5 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-(oxan-2-ylmethoxy)aniline is sourced from PubChem (CID 55216471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).