3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline

C17H20FNO — CID 63515360

IUPAC3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline
SMILESCc1cc(C)c(OCCNc2cccc(F)c2)c(C)c1
InChIInChI=1S/C17H20FNO/c1-12-9-13(2)17(14(3)10-12)20-8-7-19-16-6-4-5-15(18)11-16/h4-6,9-11,19H,7-8H2,1-3H3
InChIKeyCDFURVINHKWOLO-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.24
Rot. Bonds5

About 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline

3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline (PubChem CID 63515360) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline
PubChem CID63515360
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline
SMILESCc1cc(C)c(OCCNc2cccc(F)c2)c(C)c1
InChIInChI=1S/C17H20FNO/c1-12-9-13(2)17(14(3)10-12)20-8-7-19-16-6-4-5-15(18)11-16/h4-6,9-11,19H,7-8H2,1-3H3
InChIKeyCDFURVINHKWOLO-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethylphenoxy)ethyl]-3-fluoroaniline
CID 62571045
3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline
CID 63505215
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825
N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
3-fluoro-N-(2-naphthalen-1-yloxyethyl)aniline
CID 63506410
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584
N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
3-fluoro-N-[2-(2-propoxyethoxy)ethyl]aniline
CID 63685534
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015
1-(4-fluorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974631
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline (CID 63515360) is 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline is Cc1cc(C)c(OCCNc2cccc(F)c2)c(C)c1.
What is the InChIKey of 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline?
The InChIKey is CDFURVINHKWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-12-9-13(2)17(14(3)10-12)20-8-7-19-16-6-4-5-15(18)11-16/h4-6,9-11,19H,7-8H2,1-3H3.
What are the key properties of 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline?
3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline has a molecular weight of 273.35 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 63515360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).