4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene

C18H26BrClO — CID 63427364

IUPAC4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
SMILESCCCCC1CCC(C(Cl)c2cc(Br)ccc2OC)CC1
InChIInChI=1S/C18H26BrClO/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-12-15(19)10-11-17(16)21-2/h10-14,18H,3-9H2,1-2H3
InChIKeyKEDCCUHOYATCJT-UHFFFAOYSA-N
MW373.76 g/mol
LogP6.73
Rot. Bonds6

About 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene

4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene (PubChem CID 63427364) has the molecular formula C18H26BrClO and a molecular weight of 373.76 g/mol. Its IUPAC name is 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
PubChem CID63427364
Molecular FormulaC18H26BrClO
Molecular Weight373.76 g/mol
Exact Mass372.09
IUPAC Name4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
SMILESCCCCC1CCC(C(Cl)c2cc(Br)ccc2OC)CC1
InChIInChI=1S/C18H26BrClO/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-12-15(19)10-11-17(16)21-2/h10-14,18H,3-9H2,1-2H3
InChIKeyKEDCCUHOYATCJT-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.76
LogP ≤ 56.73
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-bromo-2-(2-chloro-1-cyclopropylethyl)-1-methoxybenzene
CID 82094246
(4-butylcyclohexyl)-(5-fluoro-2-methoxyphenyl)methanol
CID 63426635
4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
CID 103165554
(3-bromo-4-methoxyphenyl)-(4-butylcyclohexyl)methanol
CID 63428449
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
CID 102835490
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane
CID 114097119
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
4-bromo-2-(1-bromo-2-cyclopropylpropyl)-1-methoxybenzene
CID 83148078
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 43480073

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene (CID 63427364) is 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene is CCCCC1CCC(C(Cl)c2cc(Br)ccc2OC)CC1.
What is the InChIKey of 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene?
The InChIKey is KEDCCUHOYATCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrClO/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-12-15(19)10-11-17(16)21-2/h10-14,18H,3-9H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene?
4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene has a molecular weight of 373.76 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene is sourced from PubChem (CID 63427364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).