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

C14H11Cl3FNO — CID 63505215

IUPAC3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline
SMILESFc1cccc(NCCOc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl3FNO/c15-9-6-12(16)14(13(17)7-9)20-5-4-19-11-3-1-2-10(18)8-11/h1-3,6-8,19H,4-5H2
InChIKeyXPBHVRZJGJIMDR-UHFFFAOYSA-N
MW334.61 g/mol
LogP5.28
Rot. Bonds5

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

3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline (PubChem CID 63505215) has the molecular formula C14H11Cl3FNO and a molecular weight of 334.61 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline
PubChem CID63505215
Molecular FormulaC14H11Cl3FNO
Molecular Weight334.61 g/mol
Exact Mass332.99
IUPAC Name3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline
SMILESFc1cccc(NCCOc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl3FNO/c15-9-6-12(16)14(13(17)7-9)20-5-4-19-11-3-1-2-10(18)8-11/h1-3,6-8,19H,4-5H2
InChIKeyXPBHVRZJGJIMDR-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.61
LogP ≤ 55.28
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

4-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline
CID 63506191
3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline
CID 63515360
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
3-fluoro-N-(2-naphthalen-1-yloxyethyl)aniline
CID 63506410
N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
N-[2-(3,4-dimethylphenoxy)ethyl]-3-fluoroaniline
CID 62571045
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825
3-fluoro-N-[2-(2-propoxyethoxy)ethyl]aniline
CID 63685534
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
CID 107101708

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline (CID 63505215) is 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline is Fc1cccc(NCCOc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline?
The InChIKey is XPBHVRZJGJIMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3FNO/c15-9-6-12(16)14(13(17)7-9)20-5-4-19-11-3-1-2-10(18)8-11/h1-3,6-8,19H,4-5H2.
What are the key properties of 3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline?
3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline has a molecular weight of 334.61 g/mol, XLogP of 5.28, 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-trichlorophenoxy)ethyl]aniline is sourced from PubChem (CID 63505215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).