3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline

C16H16FNO — CID 2245161

IUPAC3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1cccc(F)c1
InChIInChI=1S/C16H16FNO/c1-2-10-19-16-9-4-3-6-13(16)12-18-15-8-5-7-14(17)11-15/h2-9,11,18H,1,10,12H2
InChIKeyKOVTYUSPIUSMTI-UHFFFAOYSA-N
MW257.31 g/mol
LogP4.00
Rot. Bonds6

About 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline

3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 2245161) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID2245161
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1cccc(F)c1
InChIInChI=1S/C16H16FNO/c1-2-10-19-16-9-4-3-6-13(16)12-18-15-8-5-7-14(17)11-15/h2-9,11,18H,1,10,12H2
InChIKeyKOVTYUSPIUSMTI-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 54.00
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-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 2245161) is 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is KOVTYUSPIUSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-2-10-19-16-9-4-3-6-13(16)12-18-15-8-5-7-14(17)11-15/h2-9,11,18H,1,10,12H2.
What are the key properties of 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 257.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 2245161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).