2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane

C18H29F3O2 — CID 118181731

IUPAC2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
SMILESC=CCOC1CCC(C2CCC(OCCC)C(F)C2F)CC1F
InChIInChI=1S/C18H29F3O2/c1-3-9-22-15-7-5-12(11-14(15)19)13-6-8-16(23-10-4-2)18(21)17(13)20/h3,12-18H,1,4-11H2,2H3
InChIKeyFQOCSHZLUBKERQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.58
Rot. Bonds7

About 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane

2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane (PubChem CID 118181731) has the molecular formula C18H29F3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
PubChem CID118181731
Molecular FormulaC18H29F3O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
SMILESC=CCOC1CCC(C2CCC(OCCC)C(F)C2F)CC1F
InChIInChI=1S/C18H29F3O2/c1-3-9-22-15-7-5-12(11-14(15)19)13-6-8-16(23-10-4-2)18(21)17(13)20/h3,12-18H,1,4-11H2,2H3
InChIKeyFQOCSHZLUBKERQ-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane?
The IUPAC name of 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane (CID 118181731) is 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane is C=CCOC1CCC(C2CCC(OCCC)C(F)C2F)CC1F.
What is the InChIKey of 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane?
The InChIKey is FQOCSHZLUBKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O2/c1-3-9-22-15-7-5-12(11-14(15)19)13-6-8-16(23-10-4-2)18(21)17(13)20/h3,12-18H,1,4-11H2,2H3.
What are the key properties of 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane?
2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane has a molecular weight of 334.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane is sourced from PubChem (CID 118181731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).