1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C12H11F3O — CID 169495028

IUPAC1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCc2c1cccc2C(F)(F)F
InChIInChI=1S/C12H11F3O/c13-12(14,15)10-6-3-5-9-8(10)4-1-2-7-11(9)16/h3,5-6H,1-2,4,7H2
InChIKeyXKHNCLGPDHSXDK-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.61
Rot. Bonds

About 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 169495028) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID169495028
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCc2c1cccc2C(F)(F)F
InChIInChI=1S/C12H11F3O/c13-12(14,15)10-6-3-5-9-8(10)4-1-2-7-11(9)16/h3,5-6H,1-2,4,7H2
InChIKeyXKHNCLGPDHSXDK-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 126626843
5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
CID 21414823
1-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinoline
CID 58416409
5-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 589817
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
1-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 115037065
5-(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 162620911
7-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 22754140
3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 66713774
(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-1-yl)thiourea
CID 169356155
1-methyl-4-(trifluoromethyl)-3H-indol-2-one
CID 57380795
5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 142366129

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 169495028) is 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1CCCCc2c1cccc2C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is XKHNCLGPDHSXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c13-12(14,15)10-6-3-5-9-8(10)4-1-2-7-11(9)16/h3,5-6H,1-2,4,7H2.
What are the key properties of 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 228.21 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 169495028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).