3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one

C9H5F3O — CID 152814407

IUPAC3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one
SMILESO=C(CC1=C=C=CC=C1)C(F)(F)F
InChIInChI=1S/C9H5F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-2,4H,6H2
InChIKeySSBYXQYEGPJZNS-UHFFFAOYSA-N
MW186.13 g/mol
LogP2.31
Rot. Bonds2

About 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one

3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one (PubChem CID 152814407) has the molecular formula C9H5F3O and a molecular weight of 186.13 g/mol. Its IUPAC name is 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one
PubChem CID152814407
Molecular FormulaC9H5F3O
Molecular Weight186.13 g/mol
Exact Mass186.03
IUPAC Name3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one
SMILESO=C(CC1=C=C=CC=C1)C(F)(F)F
InChIInChI=1S/C9H5F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-2,4H,6H2
InChIKeySSBYXQYEGPJZNS-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Launch Full Analysis

Related Compounds

Acetophenone
CID 7410
Phenylacetaldehyde
CID 998
1-Phenyl-1-propanone
CID 7148
Benzyl acetone
CID 17355
Phenylacetone
CID 7678
Phenyl-1,4-benzoquinone
CID 9688
Butyrophenone
CID 10315
1,3-Diphenyl-2-propanone
CID 7593
4,4'-Difluorobenzophenone
CID 9582
4-Methyl-1-phenyl-2-pentanone
CID 219672
2,2,2-Trifluoroacetophenone
CID 9905
4'-Fluoroacetophenone
CID 9828

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one (CID 152814407) is 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one is O=C(CC1=C=C=CC=C1)C(F)(F)F.
What is the InChIKey of 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one?
The InChIKey is SSBYXQYEGPJZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-2,4H,6H2.
What are the key properties of 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one?
3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one has a molecular weight of 186.13 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,2,3,5-tetraen-1-yl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 152814407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).