4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene

C14H18BrClO — CID 65007584

IUPAC4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene
SMILESCCc1cc(OCC2(CBr)CCC2)ccc1Cl
InChIInChI=1S/C14H18BrClO/c1-2-11-8-12(4-5-13(11)16)17-10-14(9-15)6-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyYRFKIEPFHNONIO-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.85
Rot. Bonds5

About 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene

4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene (PubChem CID 65007584) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene
PubChem CID65007584
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene
SMILESCCc1cc(OCC2(CBr)CCC2)ccc1Cl
InChIInChI=1S/C14H18BrClO/c1-2-11-8-12(4-5-13(11)16)17-10-14(9-15)6-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyYRFKIEPFHNONIO-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.85
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 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene?
The IUPAC name of 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene (CID 65007584) is 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene?
The canonical SMILES for 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene is CCc1cc(OCC2(CBr)CCC2)ccc1Cl.
What is the InChIKey of 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene?
The InChIKey is YRFKIEPFHNONIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c1-2-11-8-12(4-5-13(11)16)17-10-14(9-15)6-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene?
4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene has a molecular weight of 317.65 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene is sourced from PubChem (CID 65007584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).