1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene

C12H10ClF5O2 — CID 104675732

IUPAC1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
SMILESCCOC1C(Cl)CC1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10ClF5O2/c1-2-19-11-4(13)3-5(11)20-12-9(17)7(15)6(14)8(16)10(12)18/h4-5,11H,2-3H2,1H3
InChIKeyNJBAEEWTRRQBKR-UHFFFAOYSA-N
MW316.65 g/mol
LogP3.55
Rot. Bonds4

About 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene

1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene (PubChem CID 104675732) has the molecular formula C12H10ClF5O2 and a molecular weight of 316.65 g/mol. Its IUPAC name is 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
PubChem CID104675732
Molecular FormulaC12H10ClF5O2
Molecular Weight316.65 g/mol
Exact Mass316.03
IUPAC Name1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
SMILESCCOC1C(Cl)CC1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10ClF5O2/c1-2-19-11-4(13)3-5(11)20-12-9(17)7(15)6(14)8(16)10(12)18/h4-5,11H,2-3H2,1H3
InChIKeyNJBAEEWTRRQBKR-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene (CID 104675732) is 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene is CCOC1C(Cl)CC1Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
The InChIKey is NJBAEEWTRRQBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5O2/c1-2-19-11-4(13)3-5(11)20-12-9(17)7(15)6(14)8(16)10(12)18/h4-5,11H,2-3H2,1H3.
What are the key properties of 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene has a molecular weight of 316.65 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 104675732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).