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

C13H10Cl2FNO — CID 63331345

IUPAC2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
SMILESNc1cccc(F)c1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2FNO/c14-10-5-4-8(6-11(10)15)18-7-9-12(16)2-1-3-13(9)17/h1-6H,7,17H2
InChIKeyVGSPAYHUZDTFJV-UHFFFAOYSA-N
MW286.13 g/mol
LogP4.29
Rot. Bonds3

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

2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline (PubChem CID 63331345) has the molecular formula C13H10Cl2FNO and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
PubChem CID63331345
Molecular FormulaC13H10Cl2FNO
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
SMILESNc1cccc(F)c1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2FNO/c14-10-5-4-8(6-11(10)15)18-7-9-12(16)2-1-3-13(9)17/h1-6H,7,17H2
InChIKeyVGSPAYHUZDTFJV-UHFFFAOYSA-N
XLogP4.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 54.29
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-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
CID 63331973
2-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
CID 102746979
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 162117514
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460490

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline?
The IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline (CID 63331345) is 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline?
The canonical SMILES for 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline is Nc1cccc(F)c1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline?
The InChIKey is VGSPAYHUZDTFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO/c14-10-5-4-8(6-11(10)15)18-7-9-12(16)2-1-3-13(9)17/h1-6H,7,17H2.
What are the key properties of 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline?
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline has a molecular weight of 286.13 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline is sourced from PubChem (CID 63331345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).