3-[4-(deuteriomethyl)phenyl]butan-2-one

C11H14O — CID 59881468

IUPAC3-[4-(deuteriomethyl)phenyl]butan-2-one
SMILES[2H]Cc1ccc(C(C)C(C)=O)cc1
InChIInChI=1S/C11H14O/c1-8-4-6-11(7-5-8)9(2)10(3)12/h4-7,9H,1-3H3/i1D
InChIKeyLVHKNIUWZMJFCW-MICDWDOJSA-N
MW163.24 g/mol
LogP2.69
Rot. Bonds3

About 3-[4-(deuteriomethyl)phenyl]butan-2-one

3-[4-(deuteriomethyl)phenyl]butan-2-one (PubChem CID 59881468) has the molecular formula C11H14O and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-[4-(deuteriomethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-[4-(deuteriomethyl)phenyl]butan-2-one
PubChem CID59881468
Molecular FormulaC11H14O
Molecular Weight163.24 g/mol
Exact Mass163.11
IUPAC Name3-[4-(deuteriomethyl)phenyl]butan-2-one
SMILES[2H]Cc1ccc(C(C)C(C)=O)cc1
InChIInChI=1S/C11H14O/c1-8-4-6-11(7-5-8)9(2)10(3)12/h4-7,9H,1-3H3/i1D
InChIKeyLVHKNIUWZMJFCW-MICDWDOJSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(deuteriomethyl)phenyl]butan-2-one?
The IUPAC name of 3-[4-(deuteriomethyl)phenyl]butan-2-one (CID 59881468) is 3-[4-(deuteriomethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-[4-(deuteriomethyl)phenyl]butan-2-one?
The canonical SMILES for 3-[4-(deuteriomethyl)phenyl]butan-2-one is [2H]Cc1ccc(C(C)C(C)=O)cc1.
What is the InChIKey of 3-[4-(deuteriomethyl)phenyl]butan-2-one?
The InChIKey is LVHKNIUWZMJFCW-MICDWDOJSA-N. The full InChI is InChI=1S/C11H14O/c1-8-4-6-11(7-5-8)9(2)10(3)12/h4-7,9H,1-3H3/i1D.
What are the key properties of 3-[4-(deuteriomethyl)phenyl]butan-2-one?
3-[4-(deuteriomethyl)phenyl]butan-2-one has a molecular weight of 163.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(deuteriomethyl)phenyl]butan-2-one is sourced from PubChem (CID 59881468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).