1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone

C17H17F3O — CID 101090558

IUPAC1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c2c(C)cc(C(C)C)ccc1-2
InChIInChI=1S/C17H17F3O/c1-9(2)12-5-6-13-10(3)8-14(15(13)11(4)7-12)16(21)17(18,19)20/h5-9H,1-4H3
InChIKeyZYHQICIYGHUDTA-UHFFFAOYSA-N
MW294.32 g/mol
LogP5.28
Rot. Bonds2

About 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone

1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone (PubChem CID 101090558) has the molecular formula C17H17F3O and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone
PubChem CID101090558
Molecular FormulaC17H17F3O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c2c(C)cc(C(C)C)ccc1-2
InChIInChI=1S/C17H17F3O/c1-9(2)12-5-6-13-10(3)8-14(15(13)11(4)7-12)16(21)17(18,19)20/h5-9H,1-4H3
InChIKeyZYHQICIYGHUDTA-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone (CID 101090558) is 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)c2c(C)cc(C(C)C)ccc1-2.
What is the InChIKey of 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is ZYHQICIYGHUDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O/c1-9(2)12-5-6-13-10(3)8-14(15(13)11(4)7-12)16(21)17(18,19)20/h5-9H,1-4H3.
What are the key properties of 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone?
1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 294.32 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 101090558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).