2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene

C15H13BrClFO — CID 103038481

IUPAC2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2ccc(F)c(Cl)c2)c(CBr)c1
InChIInChI=1S/C15H13BrClFO/c1-10-2-5-15(12(6-10)8-16)19-9-11-3-4-14(18)13(17)7-11/h2-7H,8-9H2,1H3
InChIKeyBWCAVVYDEOKNAV-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.26
Rot. Bonds4

About 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene

2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene (PubChem CID 103038481) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
PubChem CID103038481
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2ccc(F)c(Cl)c2)c(CBr)c1
InChIInChI=1S/C15H13BrClFO/c1-10-2-5-15(12(6-10)8-16)19-9-11-3-4-14(18)13(17)7-11/h2-7H,8-9H2,1H3
InChIKeyBWCAVVYDEOKNAV-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.26
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

2-(bromomethyl)-1-[(3,4-dichlorophenyl)methoxy]-4-methylbenzene
CID 63535589
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 103037859
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 103037777
N-[[5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 103037797
5-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882586
N-[[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methylphenyl]methyl]ethanamine
CID 107879464
(NZ)-N-[1-[2-[(3-chloro-4-fluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 103038202

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene?
The IUPAC name of 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene (CID 103038481) is 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene?
The canonical SMILES for 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene is Cc1ccc(OCc2ccc(F)c(Cl)c2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene?
The InChIKey is BWCAVVYDEOKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-10-2-5-15(12(6-10)8-16)19-9-11-3-4-14(18)13(17)7-11/h2-7H,8-9H2,1H3.
What are the key properties of 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene?
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene has a molecular weight of 343.62 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene is sourced from PubChem (CID 103038481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).