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

C13H10F3NO — CID 112646416

IUPAC3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C13H10F3NO/c14-9-1-2-13(12(16)6-9)18-7-8-3-10(15)5-11(17)4-8/h1-6H,7,17H2
InChIKeyKIHBQZJUFYWCFQ-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.27
Rot. Bonds3

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

3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline (PubChem CID 112646416) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
PubChem CID112646416
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C13H10F3NO/c14-9-1-2-13(12(16)6-9)18-7-8-3-10(15)5-11(17)4-8/h1-6H,7,17H2
InChIKeyKIHBQZJUFYWCFQ-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-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646523
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
4-[(2,4-difluorophenoxy)methyl]pyridin-2-amine
CID 62464402
3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160
3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
CID 115980190
4-[(3,5-difluorophenyl)methoxy]-3-methoxyaniline
CID 105402158
3-chloro-4-[(3,5-difluorophenyl)methoxy]aniline
CID 86037311
magnesium;2,4-difluoro-1-(phenylmethoxy)benzene;bromide
CID 91656518
1-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-3,5-difluorobenzene
CID 107698765
3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline
CID 115980181
1-[(3-bromophenyl)methoxy]-2,4-difluorobenzene
CID 60731007

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline (CID 112646416) is 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline is Nc1cc(F)cc(COc2ccc(F)cc2F)c1.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline?
The InChIKey is KIHBQZJUFYWCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c14-9-1-2-13(12(16)6-9)18-7-8-3-10(15)5-11(17)4-8/h1-6H,7,17H2.
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline?
3-[(2,4-difluorophenoxy)methyl]-5-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 3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).