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

C13H10F3NO — CID 63331973

IUPAC2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
SMILESNc1cccc(F)c1COc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F3NO/c14-10-2-1-3-13(17)9(10)7-18-8-4-5-11(15)12(16)6-8/h1-6H,7,17H2
InChIKeyGWZQWUWNDSVKTN-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.27
Rot. Bonds3

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

2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline (PubChem CID 63331973) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
PubChem CID63331973
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
SMILESNc1cccc(F)c1COc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F3NO/c14-10-2-1-3-13(17)9(10)7-18-8-4-5-11(15)12(16)6-8/h1-6H,7,17H2
InChIKeyGWZQWUWNDSVKTN-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

3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
CID 102746979
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
2-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
[3-[(3,4-difluorophenoxy)methyl]phenyl]methanamine
CID 43554727
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
[6-[(3,4-difluorophenoxy)methyl]-2-pyridinyl]methanamine
CID 106908225
2-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62497603
3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline
CID 63331444
2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 63331805
3-fluoro-2-[(3-methyl-2-pyridinyl)oxymethyl]aniline
CID 144783936

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline?
The IUPAC name of 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline (CID 63331973) is 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline?
The canonical SMILES for 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline is Nc1cccc(F)c1COc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline?
The InChIKey is GWZQWUWNDSVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c14-10-2-1-3-13(17)9(10)7-18-8-4-5-11(15)12(16)6-8/h1-6H,7,17H2.
What are the key properties of 2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline?
2-[(3,4-difluorophenoxy)methyl]-3-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-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline is sourced from PubChem (CID 63331973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).