(6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate

C10H13F3O3 — CID 22730878

IUPAC(6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate
SMILESCOC1CCCC=C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C10H13F3O3/c1-15-7-4-2-3-5-8(6-7)16-9(14)10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyQATMYIQPKWPFRS-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.56
Rot. Bonds2

About (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate

(6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate (PubChem CID 22730878) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate
PubChem CID22730878
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name(6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate
SMILESCOC1CCCC=C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C10H13F3O3/c1-15-7-4-2-3-5-8(6-7)16-9(14)10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyQATMYIQPKWPFRS-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate (CID 22730878) is (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate is COC1CCCC=C(OC(=O)C(F)(F)F)C1.
What is the InChIKey of (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is QATMYIQPKWPFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-15-7-4-2-3-5-8(6-7)16-9(14)10(11,12)13/h5,7H,2-4,6H2,1H3.
What are the key properties of (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate?
(6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 238.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxycyclohepten-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 22730878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).