1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene

C14H11BrClFO — CID 107087869

IUPAC1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
SMILESCc1cc(Oc2ccc(F)cc2Cl)ccc1CBr
InChIInChI=1S/C14H11BrClFO/c1-9-6-12(4-2-10(9)8-15)18-14-5-3-11(17)7-13(14)16/h2-7H,8H2,1H3
InChIKeyZAQNQHUABUQIIA-UHFFFAOYSA-N
MW329.60 g/mol
LogP5.47
Rot. Bonds3

About 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene

1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene (PubChem CID 107087869) has the molecular formula C14H11BrClFO and a molecular weight of 329.60 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
PubChem CID107087869
Molecular FormulaC14H11BrClFO
Molecular Weight329.60 g/mol
Exact Mass327.97
IUPAC Name1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
SMILESCc1cc(Oc2ccc(F)cc2Cl)ccc1CBr
InChIInChI=1S/C14H11BrClFO/c1-9-6-12(4-2-10(9)8-15)18-14-5-3-11(17)7-13(14)16/h2-7H,8H2,1H3
InChIKeyZAQNQHUABUQIIA-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.60
LogP ≤ 55.47
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

1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087882
1-[2-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087875
1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
CID 107087431
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354
4-[2-(bromomethyl)phenoxy]-1-chloro-2-methylbenzene
CID 107086359
2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
CID 107089149
5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
CID 107100289
1-(bromomethyl)-3-chloro-2-(2-chloro-4-fluorophenoxy)benzene
CID 114068008
2-chloro-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 55221605
4-[2-(bromomethyl)phenoxy]-1-fluoro-2-methylbenzene
CID 107088974
(1S)-1-[4-(2-chloro-4-fluorophenoxy)phenyl]ethanol
CID 63374529
2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 26189668

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene?
The IUPAC name of 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene (CID 107087869) is 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene is Cc1cc(Oc2ccc(F)cc2Cl)ccc1CBr.
What is the InChIKey of 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene?
The InChIKey is ZAQNQHUABUQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFO/c1-9-6-12(4-2-10(9)8-15)18-14-5-3-11(17)7-13(14)16/h2-7H,8H2,1H3.
What are the key properties of 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene?
1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene has a molecular weight of 329.60 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene is sourced from PubChem (CID 107087869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).