2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline

C13H10F3NO — CID 62786342

IUPAC2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1COc1cc(F)cc(F)c1
InChIInChI=1S/C13H10F3NO/c14-9-1-2-13(17)8(3-9)7-18-12-5-10(15)4-11(16)6-12/h1-6H,7,17H2
InChIKeyCEABPSZBUKNQPL-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.27
Rot. Bonds3

About 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline

2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline (PubChem CID 62786342) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline
PubChem CID62786342
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1COc1cc(F)cc(F)c1
InChIInChI=1S/C13H10F3NO/c14-9-1-2-13(17)8(3-9)7-18-12-5-10(15)4-11(16)6-12/h1-6H,7,17H2
InChIKeyCEABPSZBUKNQPL-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(4-propylphenoxy)methyl]aniline
CID 62548026
2-[(3-ethoxyphenoxy)methyl]-4-fluoroaniline
CID 55060895
2-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoroaniline
CID 64601157
4-fluoro-2-(methoxymethyl)aniline;hydrochloride
CID 75481190
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
4-fluoro-2-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 43443841
4-[(2-chloro-5-fluorophenyl)methoxy]-2-fluoroaniline
CID 102615048
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463
4-fluoro-2-propylaniline
CID 23348947
2-[(2-amino-5-fluorophenyl)methoxy]benzamide
CID 43443894

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline?
The IUPAC name of 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline (CID 62786342) is 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline?
The canonical SMILES for 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline is Nc1ccc(F)cc1COc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline?
The InChIKey is CEABPSZBUKNQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c14-9-1-2-13(17)8(3-9)7-18-12-5-10(15)4-11(16)6-12/h1-6H,7,17H2.
What are the key properties of 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline?
2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline has a molecular weight of 253.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline is sourced from PubChem (CID 62786342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).