3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline

C11H14FNO — CID 68777440

IUPAC3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline
SMILESC/C=C/COc1cccc(NC)c1F
InChIInChI=1S/C11H14FNO/c1-3-4-8-14-10-7-5-6-9(13-2)11(10)12/h3-7,13H,8H2,1-2H3/b4-3+
InChIKeyZTHWELZLAWEFTA-ONEGZZNKSA-N
MW195.24 g/mol
LogP2.82
Rot. Bonds4

About 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline

3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline (PubChem CID 68777440) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline
PubChem CID68777440
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline
SMILESC/C=C/COc1cccc(NC)c1F
InChIInChI=1S/C11H14FNO/c1-3-4-8-14-10-7-5-6-9(13-2)11(10)12/h3-7,13H,8H2,1-2H3/b4-3+
InChIKeyZTHWELZLAWEFTA-ONEGZZNKSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline?
The IUPAC name of 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline (CID 68777440) is 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline.
What is the SMILES notation for 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline?
The canonical SMILES for 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline is C/C=C/COc1cccc(NC)c1F.
What is the InChIKey of 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline?
The InChIKey is ZTHWELZLAWEFTA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14FNO/c1-3-4-8-14-10-7-5-6-9(13-2)11(10)12/h3-7,13H,8H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline?
3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline has a molecular weight of 195.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline is sourced from PubChem (CID 68777440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).