4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline

C14H13ClFNO — CID 55258225

IUPAC4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
SMILESNc1ccc(CCOc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFNO/c15-13-9-12(5-6-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2
InChIKeyZPWKFACDDOKFHD-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.68
Rot. Bonds4

About 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline

4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline (PubChem CID 55258225) has the molecular formula C14H13ClFNO and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
PubChem CID55258225
Molecular FormulaC14H13ClFNO
Molecular Weight265.72 g/mol
Exact Mass265.07
IUPAC Name4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
SMILESNc1ccc(CCOc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFNO/c15-13-9-12(5-6-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2
InChIKeyZPWKFACDDOKFHD-UHFFFAOYSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
CID 65204078
CID 123454188
CID 123454188
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
5-(3-chloro-4-fluorophenoxy)pentan-1-amine
CID 63877786
1-chloro-2-fluoro-4-[2-(4-methoxyphenyl)ethoxy]benzene
CID 82727338
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
1-(4-aminophenyl)-2-(3-chloro-4-fluorophenoxy)ethanol
CID 63877954
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
[4-[(3-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 63880371
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethanol
CID 71236598
N-(4-aminophenyl)-2-(3-chloro-4-fluorophenoxy)-N-methylacetamide
CID 63880193

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline?
The IUPAC name of 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline (CID 55258225) is 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline.
What is the SMILES notation for 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline?
The canonical SMILES for 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline is Nc1ccc(CCOc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline?
The InChIKey is ZPWKFACDDOKFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c15-13-9-12(5-6-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2.
What are the key properties of 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline?
4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline has a molecular weight of 265.72 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline is sourced from PubChem (CID 55258225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).