(1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane

C12H19F3O — CID 170365872

IUPAC(1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane
SMILESC/C=C1/CCCC(OCC(F)(F)F)CC1C
InChIInChI=1S/C12H19F3O/c1-3-10-5-4-6-11(7-9(10)2)16-8-12(13,14)15/h3,9,11H,4-8H2,1-2H3/b10-3-
InChIKeyULRVJDKTRVCIMG-KMKOMSMNSA-N
MW236.28 g/mol
LogP4.09
Rot. Bonds2

About (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane

(1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane (PubChem CID 170365872) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane.

Molecular Properties

Compound Name(1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane
PubChem CID170365872
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name(1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane
SMILESC/C=C1/CCCC(OCC(F)(F)F)CC1C
InChIInChI=1S/C12H19F3O/c1-3-10-5-4-6-11(7-9(10)2)16-8-12(13,14)15/h3,9,11H,4-8H2,1-2H3/b10-3-
InChIKeyULRVJDKTRVCIMG-KMKOMSMNSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.09
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)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane?
The IUPAC name of (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane (CID 170365872) is (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane.
What is the SMILES notation for (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane?
The canonical SMILES for (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane is C/C=C1/CCCC(OCC(F)(F)F)CC1C.
What is the InChIKey of (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane?
The InChIKey is ULRVJDKTRVCIMG-KMKOMSMNSA-N. The full InChI is InChI=1S/C12H19F3O/c1-3-10-5-4-6-11(7-9(10)2)16-8-12(13,14)15/h3,9,11H,4-8H2,1-2H3/b10-3-.
What are the key properties of (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane?
(1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane has a molecular weight of 236.28 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-ethylidene-2-methyl-4-(2,2,2-trifluoroethoxy)cycloheptane is sourced from PubChem (CID 170365872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).