1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene

C13H16BrClO2 — CID 104675895

IUPAC1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
SMILESCCOC1C(Cl)CC1OCc1ccc(Br)cc1
InChIInChI=1S/C13H16BrClO2/c1-2-16-13-11(15)7-12(13)17-8-9-3-5-10(14)6-4-9/h3-6,11-13H,2,7-8H2,1H3
InChIKeyDVGFQKNGQKWAJB-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.75
Rot. Bonds5

About 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene

1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene (PubChem CID 104675895) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
PubChem CID104675895
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
SMILESCCOC1C(Cl)CC1OCc1ccc(Br)cc1
InChIInChI=1S/C13H16BrClO2/c1-2-16-13-11(15)7-12(13)17-8-9-3-5-10(14)6-4-9/h3-6,11-13H,2,7-8H2,1H3
InChIKeyDVGFQKNGQKWAJB-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
CID 104675600
ethyl 2-[(4-bromophenyl)methoxy]cyclopropane-1-carboxylate
CID 130399632
1-chloro-2-ethoxy-3-(2-ethoxyethoxy)cyclobutane
CID 104675598
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene
CID 104675688
2-ethoxy-N-ethyl-3-phenylmethoxycyclobutan-1-amine
CID 104676124
1-bromo-4-[(2-iodocyclohexyl)oxymethyl]benzene
CID 114774857
1-(3-chloro-2-ethoxycyclobutyl)oxy-3-iodobenzene
CID 104675690
2-ethoxy-3-phenylmethoxy-N-propylcyclobutan-1-amine
CID 104676122
1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
CID 104675732
(1S)-2-[(4-bromophenyl)methoxy]cyclopentan-1-amine
CID 126675394
3-[(2-bromophenyl)methoxy]-2-ethoxy-N-methylcyclobutan-1-amine
CID 104676666
2-[(4-bromophenyl)methoxy]-N-propylcyclohexan-1-amine
CID 82832119

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene?
The IUPAC name of 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene (CID 104675895) is 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene.
What is the SMILES notation for 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene?
The canonical SMILES for 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene is CCOC1C(Cl)CC1OCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene?
The InChIKey is DVGFQKNGQKWAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-2-16-13-11(15)7-12(13)17-8-9-3-5-10(14)6-4-9/h3-6,11-13H,2,7-8H2,1H3.
What are the key properties of 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene?
1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene has a molecular weight of 319.63 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene is sourced from PubChem (CID 104675895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).