4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline

C13H10BrF2NO — CID 43381966

IUPAC4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
SMILESNc1ccc(OCc2ccc(Br)cc2F)c(F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-2-1-8(11(15)5-9)7-18-13-4-3-10(17)6-12(13)16/h1-6H,7,17H2
InChIKeyIIECHAGAOLOBGL-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.89
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline

4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline (PubChem CID 43381966) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
PubChem CID43381966
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
SMILESNc1ccc(OCc2ccc(Br)cc2F)c(F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-2-1-8(11(15)5-9)7-18-13-4-3-10(17)6-12(13)16/h1-6H,7,17H2
InChIKeyIIECHAGAOLOBGL-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.89
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-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
[5-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methanol
CID 89437129
[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methanamine
CID 43531303
2-bromo-1-[(4-bromo-2-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63536412
3-[(4-bromo-2-fluorophenyl)methoxy]pyridin-2-amine
CID 43438660
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
4-[(4-bromo-2-fluorophenyl)methoxymethyl]aniline
CID 43381965
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline (CID 43381966) is 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline is Nc1ccc(OCc2ccc(Br)cc2F)c(F)c1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline?
The InChIKey is IIECHAGAOLOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-9-2-1-8(11(15)5-9)7-18-13-4-3-10(17)6-12(13)16/h1-6H,7,17H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline?
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline has a molecular weight of 314.13 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline is sourced from PubChem (CID 43381966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).