4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide

C15H13BrFNO2 — CID 114482373

IUPAC4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-6-10(15(18)19)2-3-11(9)8-20-12-4-5-13(16)14(17)7-12/h2-7H,8H2,1H3,(H2,18,19)
InChIKeyKMRMWFPSIQWTOL-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.57
Rot. Bonds4

About 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide

4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide (PubChem CID 114482373) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide
PubChem CID114482373
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-6-10(15(18)19)2-3-11(9)8-20-12-4-5-13(16)14(17)7-12/h2-7H,8H2,1H3,(H2,18,19)
InChIKeyKMRMWFPSIQWTOL-UHFFFAOYSA-N
XLogP3.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenoxy)methyl]-3-methylbenzamide
CID 114486227
4-[(4-bromo-3-fluorophenoxy)methyl]benzamide
CID 63999852
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229
4-[(3-bromo-4-fluorophenoxy)methyl]-3-fluorobenzamide
CID 83231247
4-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-fluorobenzamide
CID 107723748
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
4-[(2-amino-6-bromophenoxy)methyl]-3-methylbenzamide
CID 114479028
4-[(4-bromo-3-methylphenoxy)methyl]benzamide
CID 81300987
4-fluoro-3-[(4-hydroxyphenoxy)methyl]benzamide
CID 43326289
1-bromo-2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102876842

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide?
The IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide (CID 114482373) is 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide?
The canonical SMILES for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1COc1ccc(Br)c(F)c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide?
The InChIKey is KMRMWFPSIQWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-10(15(18)19)2-3-11(9)8-20-12-4-5-13(16)14(17)7-12/h2-7H,8H2,1H3,(H2,18,19).
What are the key properties of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide?
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide has a molecular weight of 338.18 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide is sourced from PubChem (CID 114482373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).