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

C14H14ClF5O — CID 66344727

IUPAC1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
SMILESCCC1(CC)C(Cl)CC1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14ClF5O/c1-3-14(4-2)6(15)5-7(14)21-13-11(19)9(17)8(16)10(18)12(13)20/h6-7H,3-5H2,1-2H3
InChIKeyKBNXLEIUXUJXTN-UHFFFAOYSA-N
MW328.71 g/mol
LogP4.95
Rot. Bonds4

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

1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene (PubChem CID 66344727) has the molecular formula C14H14ClF5O and a molecular weight of 328.71 g/mol. Its IUPAC name is 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
PubChem CID66344727
Molecular FormulaC14H14ClF5O
Molecular Weight328.71 g/mol
Exact Mass328.07
IUPAC Name1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
SMILESCCC1(CC)C(Cl)CC1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14ClF5O/c1-3-14(4-2)6(15)5-7(14)21-13-11(19)9(17)8(16)10(18)12(13)20/h6-7H,3-5H2,1-2H3
InChIKeyKBNXLEIUXUJXTN-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene (CID 66344727) is 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene is CCC1(CC)C(Cl)CC1Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
The InChIKey is KBNXLEIUXUJXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF5O/c1-3-14(4-2)6(15)5-7(14)21-13-11(19)9(17)8(16)10(18)12(13)20/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene?
1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene has a molecular weight of 328.71 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 66344727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).