2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene

C17H24BrClO — CID 107182502

IUPAC2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C2CCCCC2(C)C)c(Br)c1
InChIInChI=1S/C17H24BrClO/c1-4-20-12-8-9-13(15(18)11-12)16(19)14-7-5-6-10-17(14,2)3/h8-9,11,14,16H,4-7,10H2,1-3H3
InChIKeyNLDNFCMDOZLIKV-UHFFFAOYSA-N
MW359.74 g/mol
LogP6.34
Rot. Bonds4

About 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene

2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene (PubChem CID 107182502) has the molecular formula C17H24BrClO and a molecular weight of 359.74 g/mol. Its IUPAC name is 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
PubChem CID107182502
Molecular FormulaC17H24BrClO
Molecular Weight359.74 g/mol
Exact Mass358.07
IUPAC Name2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C2CCCCC2(C)C)c(Br)c1
InChIInChI=1S/C17H24BrClO/c1-4-20-12-8-9-13(15(18)11-12)16(19)14-7-5-6-10-17(14,2)3/h8-9,11,14,16H,4-7,10H2,1-3H3
InChIKeyNLDNFCMDOZLIKV-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 56.34
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-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
CID 107182084
(2-bromo-4-methoxyphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177622
(2,2-dimethylcyclohexyl)-(4-ethoxyphenyl)methanamine
CID 107176964
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
1-(2-bromo-4-ethoxyphenyl)-1-(2,2-dimethylcyclopropyl)-N-methylmethanamine
CID 107001318
1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene
CID 107181907
2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene
CID 107182521
1-(2,2-dimethylcyclopentyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 107177179
[2-(2-bromo-5-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)ethyl]hydrazine
CID 107194005
1-(2-bromo-4-ethoxyphenyl)-2-(1-methoxycyclobutyl)ethanamine
CID 103556435
N-[(2-bromo-4-ethoxyphenyl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107178004
3-amino-1-(2,2-dimethylcyclopentyl)-2-(4-ethoxyphenyl)propan-1-ol
CID 107185333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene?
The IUPAC name of 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene (CID 107182502) is 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene.
What is the SMILES notation for 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene?
The canonical SMILES for 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene is CCOc1ccc(C(Cl)C2CCCCC2(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene?
The InChIKey is NLDNFCMDOZLIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClO/c1-4-20-12-8-9-13(15(18)11-12)16(19)14-7-5-6-10-17(14,2)3/h8-9,11,14,16H,4-7,10H2,1-3H3.
What are the key properties of 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene?
2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene has a molecular weight of 359.74 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene is sourced from PubChem (CID 107182502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).