1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one

C9H9ClO — CID 87608045

IUPAC1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3/i1D3
InChIKeyADCYRBXQAJXJTD-FIBGUPNXSA-N
MW171.64 g/mol
LogP2.93
Rot. Bonds3

About 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one

1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one (PubChem CID 87608045) has the molecular formula C9H9ClO and a molecular weight of 171.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
PubChem CID87608045
Molecular FormulaC9H9ClO
Molecular Weight171.64 g/mol
Exact Mass171.05
IUPAC Name1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3/i1D3
InChIKeyADCYRBXQAJXJTD-FIBGUPNXSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.64
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
acetaldehyde;2-bromo-1-(4-chlorophenyl)ethanone
CID 158415531
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
[2-(4-chlorophenyl)-2-oxoethyl]phosphonic acid
CID 70418776
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
4-amino-1-(4-chlorophenyl)pentan-1-one
CID 116571618

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one (CID 87608045) is 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one is [2H]C([2H])([2H])CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one?
The InChIKey is ADCYRBXQAJXJTD-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3/i1D3.
What are the key properties of 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one?
1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one has a molecular weight of 171.64 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one is sourced from PubChem (CID 87608045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).