3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one

C11H10ClFO — CID 81418582

IUPAC3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one
SMILESCC1C(=O)CC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO/c1-6-8(5-11(6)14)7-2-3-10(13)9(12)4-7/h2-4,6,8H,5H2,1H3
InChIKeyOXJZDHCLGOHQDS-UHFFFAOYSA-N
MW212.65 g/mol
LogP3.17
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one

3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one (PubChem CID 81418582) has the molecular formula C11H10ClFO and a molecular weight of 212.65 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one
PubChem CID81418582
Molecular FormulaC11H10ClFO
Molecular Weight212.65 g/mol
Exact Mass212.04
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one
SMILESCC1C(=O)CC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO/c1-6-8(5-11(6)14)7-2-3-10(13)9(12)4-7/h2-4,6,8H,5H2,1H3
InChIKeyOXJZDHCLGOHQDS-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one (CID 81418582) is 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one is CC1C(=O)CC1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one?
The InChIKey is OXJZDHCLGOHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO/c1-6-8(5-11(6)14)7-2-3-10(13)9(12)4-7/h2-4,6,8H,5H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one?
3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one has a molecular weight of 212.65 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one is sourced from PubChem (CID 81418582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).