3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline

C14H13BrFNO — CID 63932633

IUPAC3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline
SMILESNc1cccc(Br)c1COCc1ccccc1F
InChIInChI=1S/C14H13BrFNO/c15-12-5-3-7-14(17)11(12)9-18-8-10-4-1-2-6-13(10)16/h1-7H,8-9,17H2
InChIKeyIAYJVFZMQMXAMF-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.89
Rot. Bonds4

About 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline

3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline (PubChem CID 63932633) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline
PubChem CID63932633
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline
SMILESNc1cccc(Br)c1COCc1ccccc1F
InChIInChI=1S/C14H13BrFNO/c15-12-5-3-7-14(17)11(12)9-18-8-10-4-1-2-6-13(10)16/h1-7H,8-9,17H2
InChIKeyIAYJVFZMQMXAMF-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline?
The IUPAC name of 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline (CID 63932633) is 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline is Nc1cccc(Br)c1COCc1ccccc1F.
What is the InChIKey of 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline?
The InChIKey is IAYJVFZMQMXAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c15-12-5-3-7-14(17)11(12)9-18-8-10-4-1-2-6-13(10)16/h1-7H,8-9,17H2.
What are the key properties of 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline?
3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline has a molecular weight of 310.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-fluorophenyl)methoxymethyl]aniline is sourced from PubChem (CID 63932633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).