2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline

C14H13BrFNO — CID 107656270

IUPAC2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
SMILESCc1cccc(OCc2ccc(Br)c(N)c2)c1F
InChIInChI=1S/C14H13BrFNO/c1-9-3-2-4-13(14(9)16)18-8-10-5-6-11(15)12(17)7-10/h2-7H,8,17H2,1H3
InChIKeyNIYKIIBZDMESNK-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.06
Rot. Bonds3

About 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline

2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline (PubChem CID 107656270) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
PubChem CID107656270
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
SMILESCc1cccc(OCc2ccc(Br)c(N)c2)c1F
InChIInChI=1S/C14H13BrFNO/c1-9-3-2-4-13(14(9)16)18-8-10-5-6-11(15)12(17)7-10/h2-7H,8,17H2,1H3
InChIKeyNIYKIIBZDMESNK-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-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
CID 115557545
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
2-bromo-5-[(2-ethylphenoxy)methyl]aniline
CID 115557510
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
2-bromo-5-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83051603
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
N-[2-[(3-amino-4-bromophenyl)methoxy]phenyl]acetamide
CID 115557455
1-[(3-bromo-4-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 63457062
2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 115557507
4-[(2-fluoro-3-methylphenoxy)methyl]pyridine
CID 107661921
2-chloro-5-[(2-methylphenoxy)methyl]aniline
CID 43349942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline (CID 107656270) is 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline is Cc1cccc(OCc2ccc(Br)c(N)c2)c1F.
What is the InChIKey of 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline?
The InChIKey is NIYKIIBZDMESNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9-3-2-4-13(14(9)16)18-8-10-5-6-11(15)12(17)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline?
2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline 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-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline is sourced from PubChem (CID 107656270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).