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

C17H18FNO2 — CID 114838877

IUPAC4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1ccc(F)c(OC)c1
InChIInChI=1S/C17H18FNO2/c1-3-10-21-16-7-5-4-6-13(16)12-19-14-8-9-15(18)17(11-14)20-2/h3-9,11,19H,1,10,12H2,2H3
InChIKeyCXKSBHQXIUXBCP-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.01
Rot. Bonds7

About 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline

4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 114838877) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID114838877
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1ccc(F)c(OC)c1
InChIInChI=1S/C17H18FNO2/c1-3-10-21-16-7-5-4-6-13(16)12-19-14-8-9-15(18)17(11-14)20-2/h3-9,11,19H,1,10,12H2,2H3
InChIKeyCXKSBHQXIUXBCP-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
N-[(2,5-difluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 63379238
N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488
3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791484
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine
CID 43781925
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
4-fluoro-N-(1H-indol-3-ylmethyl)-3-methoxyaniline
CID 114838759
2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43780942
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 114838877) is 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1ccc(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is CXKSBHQXIUXBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-3-10-21-16-7-5-4-6-13(16)12-19-14-8-9-15(18)17(11-14)20-2/h3-9,11,19H,1,10,12H2,2H3.
What are the key properties of 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 287.33 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 114838877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).