cyclohept-2-en-1-yl 2,2,2-trifluoroacetate

C9H11F3O2 — CID 10465632

IUPACcyclohept-2-en-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1C=CCCCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-5-3-1-2-4-6-7/h3,5,7H,1-2,4,6H2
InChIKeyWJWFVTHWWJIWKJ-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.59
Rot. Bonds1

About cyclohept-2-en-1-yl 2,2,2-trifluoroacetate

cyclohept-2-en-1-yl 2,2,2-trifluoroacetate (PubChem CID 10465632) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is cyclohept-2-en-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecyclohept-2-en-1-yl 2,2,2-trifluoroacetate
PubChem CID10465632
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Namecyclohept-2-en-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1C=CCCCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-5-3-1-2-4-6-7/h3,5,7H,1-2,4,6H2
InChIKeyWJWFVTHWWJIWKJ-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
(1Z)-3-hydroperoxycyclodecene
CID 10397221
cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate
CID 134867014
cyclohex-2-en-1-yl propanoate
CID 10986464
cyclohex-2-en-1-yl prop-2-ynoate
CID 14249454
[(2Z)-cyclooct-2-en-1-yl] N-phenylcarbamate
CID 141355381
[(1S,2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 155426799

Frequently Asked Questions

What is the IUPAC name of cyclohept-2-en-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of cyclohept-2-en-1-yl 2,2,2-trifluoroacetate (CID 10465632) is cyclohept-2-en-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for cyclohept-2-en-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for cyclohept-2-en-1-yl 2,2,2-trifluoroacetate is O=C(OC1C=CCCCC1)C(F)(F)F.
What is the InChIKey of cyclohept-2-en-1-yl 2,2,2-trifluoroacetate?
The InChIKey is WJWFVTHWWJIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-5-3-1-2-4-6-7/h3,5,7H,1-2,4,6H2.
What are the key properties of cyclohept-2-en-1-yl 2,2,2-trifluoroacetate?
cyclohept-2-en-1-yl 2,2,2-trifluoroacetate has a molecular weight of 208.18 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-en-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 10465632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).