2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline

C14H13BrFNO — CID 83133849

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline
SMILESCc1cc(OCc2ccc(F)cc2N)ccc1Br
InChIInChI=1S/C14H13BrFNO/c1-9-6-12(4-5-13(9)15)18-8-10-2-3-11(16)7-14(10)17/h2-7H,8,17H2,1H3
InChIKeyUZGNXDPQCOQRPQ-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.06
Rot. Bonds3

About 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline

2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline (PubChem CID 83133849) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline
PubChem CID83133849
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline
SMILESCc1cc(OCc2ccc(F)cc2N)ccc1Br
InChIInChI=1S/C14H13BrFNO/c1-9-6-12(4-5-13(9)15)18-8-10-2-3-11(16)7-14(10)17/h2-7H,8,17H2,1H3
InChIKeyUZGNXDPQCOQRPQ-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.06
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

2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
CID 107722724
1-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-2-methylbenzene
CID 83134047
5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
CID 114380730
[3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114188
1-bromo-4-[(3,5-difluorophenyl)methoxy]-2-methylbenzene
CID 112694000
2-[(3-ethoxyphenoxy)methyl]-5-fluoroaniline
CID 64768838
5-fluoro-2-[(3-methoxyphenoxy)methyl]aniline
CID 64769606
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463
[3-[(4-bromo-3-methylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 83134024
1-bromo-4-[(2-chloro-4-methylphenyl)methoxy]-2-methylbenzene
CID 106863672
1-bromo-4-[(2-chloro-3-fluorophenyl)methoxy]-2-methylbenzene
CID 112652330
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 107671314

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline (CID 83133849) is 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline is Cc1cc(OCc2ccc(F)cc2N)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline?
The InChIKey is UZGNXDPQCOQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9-6-12(4-5-13(9)15)18-8-10-2-3-11(16)7-14(10)17/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline?
2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline has a molecular weight of 310.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline is sourced from PubChem (CID 83133849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).