(1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane

C12H20F2O — CID 170365870

IUPAC(1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane
SMILESC/C=C1/CCCC(OCC(F)F)CC1C
InChIInChI=1S/C12H20F2O/c1-3-10-5-4-6-11(7-9(10)2)15-8-12(13)14/h3,9,11-12H,4-8H2,1-2H3/b10-3-
InChIKeyKINDXFIUJWZALV-KMKOMSMNSA-N
MW218.29 g/mol
LogP3.79
Rot. Bonds3

About (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane

(1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane (PubChem CID 170365870) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane.

Molecular Properties

Compound Name(1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane
PubChem CID170365870
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name(1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane
SMILESC/C=C1/CCCC(OCC(F)F)CC1C
InChIInChI=1S/C12H20F2O/c1-3-10-5-4-6-11(7-9(10)2)15-8-12(13)14/h3,9,11-12H,4-8H2,1-2H3/b10-3-
InChIKeyKINDXFIUJWZALV-KMKOMSMNSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane?
The IUPAC name of (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane (CID 170365870) is (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane.
What is the SMILES notation for (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane?
The canonical SMILES for (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane is C/C=C1/CCCC(OCC(F)F)CC1C.
What is the InChIKey of (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane?
The InChIKey is KINDXFIUJWZALV-KMKOMSMNSA-N. The full InChI is InChI=1S/C12H20F2O/c1-3-10-5-4-6-11(7-9(10)2)15-8-12(13)14/h3,9,11-12H,4-8H2,1-2H3/b10-3-.
What are the key properties of (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane?
(1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane has a molecular weight of 218.29 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-(2,2-difluoroethoxy)-1-ethylidene-2-methylcycloheptane is sourced from PubChem (CID 170365870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).