3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline

C12H16FNO2 — CID 104831301

IUPAC3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
SMILESNc1cccc(F)c1OCCC1CCCO1
InChIInChI=1S/C12H16FNO2/c13-10-4-1-5-11(14)12(10)16-8-6-9-3-2-7-15-9/h1,4-5,9H,2-3,6-8,14H2
InChIKeyHJHJBXDTQVEFBO-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.36
Rot. Bonds4

About 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline

3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline (PubChem CID 104831301) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
PubChem CID104831301
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
SMILESNc1cccc(F)c1OCCC1CCCO1
InChIInChI=1S/C12H16FNO2/c13-10-4-1-5-11(14)12(10)16-8-6-9-3-2-7-15-9/h1,4-5,9H,2-3,6-8,14H2
InChIKeyHJHJBXDTQVEFBO-UHFFFAOYSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 107716147
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
2-[3-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 112615284
2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanamine
CID 112607668
3,5-dichloro-4-[2-(oxolan-2-yl)ethoxy]aniline
CID 65159099
3-chloro-2-(oxolan-2-ylmethoxy)aniline
CID 43187374
(1S)-1-[2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158891
1-[2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158484
(1R)-1-[4-fluoro-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158458

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline?
The IUPAC name of 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline (CID 104831301) is 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline.
What is the SMILES notation for 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline?
The canonical SMILES for 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline is Nc1cccc(F)c1OCCC1CCCO1.
What is the InChIKey of 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline?
The InChIKey is HJHJBXDTQVEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c13-10-4-1-5-11(14)12(10)16-8-6-9-3-2-7-15-9/h1,4-5,9H,2-3,6-8,14H2.
What are the key properties of 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline?
3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline has a molecular weight of 225.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline is sourced from PubChem (CID 104831301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).