2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone

C14H15F3O2 — CID 91099019

IUPAC2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone
SMILESCOC1=CCC2=C(C=C1)CCC(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H15F3O2/c1-19-12-6-4-9-2-3-11(8-10(9)5-7-12)13(18)14(15,16)17/h4,6-7,11H,2-3,5,8H2,1H3
InChIKeyKVUBVTWVZIKUBL-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.70
Rot. Bonds2

About 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone

2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone (PubChem CID 91099019) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone
PubChem CID91099019
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone
SMILESCOC1=CCC2=C(C=C1)CCC(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H15F3O2/c1-19-12-6-4-9-2-3-11(8-10(9)5-7-12)13(18)14(15,16)17/h4,6-7,11H,2-3,5,8H2,1H3
InChIKeyKVUBVTWVZIKUBL-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone (CID 91099019) is 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone is COC1=CCC2=C(C=C1)CCC(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone?
The InChIKey is KVUBVTWVZIKUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-19-12-6-4-9-2-3-11(8-10(9)5-7-12)13(18)14(15,16)17/h4,6-7,11H,2-3,5,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone?
2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone has a molecular weight of 272.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone is sourced from PubChem (CID 91099019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).