1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene

C18H20BrClO — CID 107087597

IUPAC1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc(CBr)cc1Cl
InChIInChI=1S/C18H20BrClO/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-7-5-13(11-19)10-15(17)20/h5-10H,11H2,1-4H3
InChIKeyILICRLDENLMKRI-UHFFFAOYSA-N
MW367.71 g/mol
LogP6.63
Rot. Bonds3

About 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene

1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene (PubChem CID 107087597) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
PubChem CID107087597
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc(CBr)cc1Cl
InChIInChI=1S/C18H20BrClO/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-7-5-13(11-19)10-15(17)20/h5-10H,11H2,1-4H3
InChIKeyILICRLDENLMKRI-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 56.63
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

4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
CID 107086858
1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087600
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354
5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine
CID 107087606
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904
1,4-dibromo-2-[4-(bromomethyl)-2-chlorophenoxy]-5-methoxybenzene
CID 107088808
1-[4-(bromomethyl)-2-fluorophenoxy]-4-chloro-2-methylbenzene
CID 107087281
1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
CID 107087596
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
N-[[3-chloro-4-(2-methylphenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 81144981
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 81154995

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene?
The IUPAC name of 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene (CID 107087597) is 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene.
What is the SMILES notation for 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene?
The canonical SMILES for 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene is Cc1cc(C(C)(C)C)ccc1Oc1ccc(CBr)cc1Cl.
What is the InChIKey of 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene?
The InChIKey is ILICRLDENLMKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-7-5-13(11-19)10-15(17)20/h5-10H,11H2,1-4H3.
What are the key properties of 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene?
1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene has a molecular weight of 367.71 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 107087597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).