1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene

C18H20BrClO — CID 63534527

IUPAC1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene
SMILESCC(C)(C)c1ccc(COc2c(Br)cccc2CCl)cc1
InChIInChI=1S/C18H20BrClO/c1-18(2,3)15-9-7-13(8-10-15)12-21-17-14(11-20)5-4-6-16(17)19/h4-10H,11-12H2,1-3H3
InChIKeyJPCRDMFEYHZYEK-UHFFFAOYSA-N
MW367.71 g/mol
LogP6.06
Rot. Bonds4

About 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene

1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene (PubChem CID 63534527) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene
PubChem CID63534527
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene
SMILESCC(C)(C)c1ccc(COc2c(Br)cccc2CCl)cc1
InChIInChI=1S/C18H20BrClO/c1-18(2,3)15-9-7-13(8-10-15)12-21-17-14(11-20)5-4-6-16(17)19/h4-10H,11-12H2,1-3H3
InChIKeyJPCRDMFEYHZYEK-UHFFFAOYSA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 56.06
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

[3-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methanol
CID 63533381
1-bromo-3-(chloromethyl)-2-(phenylmethoxymethoxy)benzene
CID 102939932
[2-[(4-tert-butylphenyl)methoxy]-3-methylphenyl]methanamine
CID 115951807
[3-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 61391527
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
1-(chloromethyl)-2-[(4-ethylphenyl)methoxy]-3-fluorobenzene
CID 112613649
1-bromo-2-[(2-chloro-3-fluorophenyl)methoxy]-3-(chloromethyl)benzene
CID 112652534
2-bromo-5-[[2-bromo-6-(chloromethyl)phenoxy]methyl]thiophene
CID 63534198
2-bromo-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1-methoxybenzene
CID 115956472
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
(3-bromo-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 91799383

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene?
The IUPAC name of 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene (CID 63534527) is 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene.
What is the SMILES notation for 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene?
The canonical SMILES for 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene is CC(C)(C)c1ccc(COc2c(Br)cccc2CCl)cc1.
What is the InChIKey of 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene?
The InChIKey is JPCRDMFEYHZYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-18(2,3)15-9-7-13(8-10-15)12-21-17-14(11-20)5-4-6-16(17)19/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene?
1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene has a molecular weight of 367.71 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene is sourced from PubChem (CID 63534527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).