1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone

C24H27F3O2 — CID 147908886

IUPAC1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc3c(c2OC(F)(F)F)CCCCC3)cc1
InChIInChI=1S/C24H27F3O2/c1-23(2,3)19-13-11-17(12-14-19)21(28)15-18-10-9-16-7-5-4-6-8-20(16)22(18)29-24(25,26)27/h9-14H,4-8,15H2,1-3H3
InChIKeyIFSKNXLHRXZLBU-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.58
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone

1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone (PubChem CID 147908886) has the molecular formula C24H27F3O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone
PubChem CID147908886
Molecular FormulaC24H27F3O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc3c(c2OC(F)(F)F)CCCCC3)cc1
InChIInChI=1S/C24H27F3O2/c1-23(2,3)19-13-11-17(12-14-19)21(28)15-18-10-9-16-7-5-4-6-8-20(16)22(18)29-24(25,26)27/h9-14H,4-8,15H2,1-3H3
InChIKeyIFSKNXLHRXZLBU-UHFFFAOYSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone (CID 147908886) is 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone is CC(C)(C)c1ccc(C(=O)Cc2ccc3c(c2OC(F)(F)F)CCCCC3)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone?
The InChIKey is IFSKNXLHRXZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O2/c1-23(2,3)19-13-11-17(12-14-19)21(28)15-18-10-9-16-7-5-4-6-8-20(16)22(18)29-24(25,26)27/h9-14H,4-8,15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone?
1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone is sourced from PubChem (CID 147908886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).