1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene

C14H10BrCl3O — CID 114054842

IUPAC1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene
SMILESCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(CCl)c1
InChIInChI=1S/C14H10BrCl3O/c1-8-2-3-13(9(4-8)7-16)19-14-6-11(17)10(15)5-12(14)18/h2-6H,7H2,1H3
InChIKeySGZFVAVRFNDPKI-UHFFFAOYSA-N
MW380.50 g/mol
LogP6.60
Rot. Bonds3

About 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene

1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene (PubChem CID 114054842) has the molecular formula C14H10BrCl3O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene.

Molecular Properties

Compound Name1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene
PubChem CID114054842
Molecular FormulaC14H10BrCl3O
Molecular Weight380.50 g/mol
Exact Mass377.90
IUPAC Name1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene
SMILESCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(CCl)c1
InChIInChI=1S/C14H10BrCl3O/c1-8-2-3-13(9(4-8)7-16)19-14-6-11(17)10(15)5-12(14)18/h2-6H,7H2,1H3
InChIKeySGZFVAVRFNDPKI-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(chloromethyl)-4-(2-chloro-5-methylphenoxy)benzene
CID 114060625
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
1-[4-chloro-2-(chloromethyl)phenoxy]-2-methoxy-4-methylbenzene
CID 114846903
[2-(4-bromo-2,5-dichlorophenoxy)-5-chlorophenyl]methanol
CID 107659046
1-[2-(chloromethyl)-4-methylphenoxy]-2,4-difluorobenzene
CID 114054766
2-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)-4-methylbenzene
CID 114054837
[2-(5-bromo-2-chlorophenoxy)-5-methylphenyl]methanamine
CID 107926522
[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]methanol
CID 107659090
3-(chloromethyl)-4-(2-chloro-5-methylphenoxy)pyridine
CID 81234889
1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
CID 107661682
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarboximidamide
CID 107658488
[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]methanamine
CID 107655066

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene?
The IUPAC name of 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene (CID 114054842) is 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene.
What is the SMILES notation for 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene?
The canonical SMILES for 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene is Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(CCl)c1.
What is the InChIKey of 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene?
The InChIKey is SGZFVAVRFNDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl3O/c1-8-2-3-13(9(4-8)7-16)19-14-6-11(17)10(15)5-12(14)18/h2-6H,7H2,1H3.
What are the key properties of 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene?
1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene has a molecular weight of 380.50 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene is sourced from PubChem (CID 114054842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).