4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene

C12H14ClFO2 — CID 107171631

IUPAC4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene
SMILESCOC1C(Cl)CC1Oc1ccc(C)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-7-3-4-8(5-10(7)14)16-11-6-9(13)12(11)15-2/h3-5,9,11-12H,6H2,1-2H3
InChIKeyUQPJHSRPEZPPAT-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.91
Rot. Bonds3

About 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene

4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene (PubChem CID 107171631) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene
PubChem CID107171631
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene
SMILESCOC1C(Cl)CC1Oc1ccc(C)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-7-3-4-8(5-10(7)14)16-11-6-9(13)12(11)15-2/h3-5,9,11-12H,6H2,1-2H3
InChIKeyUQPJHSRPEZPPAT-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.91
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

4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
CID 102747757
1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene
CID 104673868
3-(4-fluoro-3-methylphenoxy)-2-methoxycyclobutan-1-ol
CID 104673738
4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene
CID 107287257
3-(4-fluoro-3-methylphenoxy)-2-methoxycyclobutan-1-amine
CID 104674976
trans-(1S,2S)-2-(3-fluoro-4-methylphenoxy)cyclohexan-1-ol
CID 107170041
2-(3-fluoro-4-methylphenoxy)cyclohexan-1-ol
CID 107170051
5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
CID 104673862
1-(3-chloro-2-methoxycyclobutyl)oxy-3-(methoxymethyl)benzene
CID 104674108
4-ethyl-2-(3-fluoro-4-methylphenoxy)cyclohexan-1-ol
CID 107170256
1,4-dichloro-2-(3-chloro-2-methoxycyclobutyl)oxybenzene
CID 104673772
4-(3,4-dimethylcyclohexyl)oxy-2-fluoro-1-methylbenzene
CID 107171488

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene?
The IUPAC name of 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene (CID 107171631) is 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene is COC1C(Cl)CC1Oc1ccc(C)c(F)c1.
What is the InChIKey of 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene?
The InChIKey is UQPJHSRPEZPPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-7-3-4-8(5-10(7)14)16-11-6-9(13)12(11)15-2/h3-5,9,11-12H,6H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene?
4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene has a molecular weight of 244.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene is sourced from PubChem (CID 107171631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).