5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene

C15H13Br2FO — CID 112621396

IUPAC5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
SMILESCc1cc(Br)cc(CBr)c1OCc1cccc(F)c1
InChIInChI=1S/C15H13Br2FO/c1-10-5-13(17)7-12(8-16)15(10)19-9-11-3-2-4-14(18)6-11/h2-7H,8-9H2,1H3
InChIKeyWJNVGNRKBLQTQU-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.37
Rot. Bonds4

About 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene

5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene (PubChem CID 112621396) has the molecular formula C15H13Br2FO and a molecular weight of 388.07 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
PubChem CID112621396
Molecular FormulaC15H13Br2FO
Molecular Weight388.07 g/mol
Exact Mass385.93
IUPAC Name5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
SMILESCc1cc(Br)cc(CBr)c1OCc1cccc(F)c1
InChIInChI=1S/C15H13Br2FO/c1-10-5-13(17)7-12(8-16)15(10)19-9-11-3-2-4-14(18)6-11/h2-7H,8-9H2,1H3
InChIKeyWJNVGNRKBLQTQU-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115961948
1-bromo-3-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 63536395
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 63216968
1-(bromomethyl)-3-chloro-2-[(3-fluorophenyl)methoxy]benzene
CID 112613744
5-bromo-1-(bromomethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methylbenzene
CID 107306942
[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621009
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
1-[2-[(3-fluorophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 112608310
1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 43141601
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
4-[(3-fluorophenyl)methoxy]-3,5-dimethylbenzenesulfonamide
CID 43342485
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene (CID 112621396) is 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene is Cc1cc(Br)cc(CBr)c1OCc1cccc(F)c1.
What is the InChIKey of 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene?
The InChIKey is WJNVGNRKBLQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2FO/c1-10-5-13(17)7-12(8-16)15(10)19-9-11-3-2-4-14(18)6-11/h2-7H,8-9H2,1H3.
What are the key properties of 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene?
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene has a molecular weight of 388.07 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene is sourced from PubChem (CID 112621396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).