2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene

C15H20BrClO — CID 113276992

IUPAC2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene
SMILESCCC1CCCCC1Oc1cccc(Cl)c1CBr
InChIInChI=1S/C15H20BrClO/c1-2-11-6-3-4-8-14(11)18-15-9-5-7-13(17)12(15)10-16/h5,7,9,11,14H,2-4,6,8,10H2,1H3
InChIKeyKDBSQSYOICOSQE-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.58
Rot. Bonds4

About 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene

2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene (PubChem CID 113276992) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene
PubChem CID113276992
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene
SMILESCCC1CCCCC1Oc1cccc(Cl)c1CBr
InChIInChI=1S/C15H20BrClO/c1-2-11-6-3-4-8-14(11)18-15-9-5-7-13(17)12(15)10-16/h5,7,9,11,14H,2-4,6,8,10H2,1H3
InChIKeyKDBSQSYOICOSQE-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene?
The IUPAC name of 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene (CID 113276992) is 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene.
What is the SMILES notation for 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene?
The canonical SMILES for 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene is CCC1CCCCC1Oc1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene?
The InChIKey is KDBSQSYOICOSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-2-11-6-3-4-8-14(11)18-15-9-5-7-13(17)12(15)10-16/h5,7,9,11,14H,2-4,6,8,10H2,1H3.
What are the key properties of 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene?
2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene has a molecular weight of 331.68 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-chloro-3-(2-ethylcyclohexyl)oxybenzene is sourced from PubChem (CID 113276992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).