3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline

C17H18FNO — CID 62584533

IUPAC3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline
SMILESC=CCc1ccccc1OCCNc1cccc(F)c1
InChIInChI=1S/C17H18FNO/c1-2-6-14-7-3-4-10-17(14)20-12-11-19-16-9-5-8-15(18)13-16/h2-5,7-10,13,19H,1,6,11-12H2
InChIKeyQYUXZBPJLRXFRU-UHFFFAOYSA-N
MW271.34 g/mol
LogP4.05
Rot. Bonds7

About 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline

3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline (PubChem CID 62584533) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline
PubChem CID62584533
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline
SMILESC=CCc1ccccc1OCCNc1cccc(F)c1
InChIInChI=1S/C17H18FNO/c1-2-6-14-7-3-4-10-17(14)20-12-11-19-16-9-5-8-15(18)13-16/h2-5,7-10,13,19H,1,6,11-12H2
InChIKeyQYUXZBPJLRXFRU-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
3-fluoro-N-(2-naphthalen-1-yloxyethyl)aniline
CID 63506410
3-fluoro-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39374232
N-[(2-ethoxyphenyl)methyl]-3-fluoroaniline
CID 23793082
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
CID 107101708
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825
N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
CID 13075485
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline (CID 62584533) is 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline is C=CCc1ccccc1OCCNc1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline?
The InChIKey is QYUXZBPJLRXFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-2-6-14-7-3-4-10-17(14)20-12-11-19-16-9-5-8-15(18)13-16/h2-5,7-10,13,19H,1,6,11-12H2.
What are the key properties of 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline?
3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline has a molecular weight of 271.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline is sourced from PubChem (CID 62584533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).