(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone

C13H13ClF2O — CID 167436532

IUPAC(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone
SMILESCC1(C)CC(C(=O)c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C13H13ClF2O/c1-13(2)5-7(6-13)12(17)8-3-4-9(15)10(14)11(8)16/h3-4,7H,5-6H2,1-2H3
InChIKeyONYLRJMAPZMBEA-UHFFFAOYSA-N
MW258.69 g/mol
LogP4.24
Rot. Bonds2

About (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone

(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone (PubChem CID 167436532) has the molecular formula C13H13ClF2O and a molecular weight of 258.69 g/mol. Its IUPAC name is (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone.

Molecular Properties

Compound Name(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone
PubChem CID167436532
Molecular FormulaC13H13ClF2O
Molecular Weight258.69 g/mol
Exact Mass258.06
IUPAC Name(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone
SMILESCC1(C)CC(C(=O)c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C13H13ClF2O/c1-13(2)5-7(6-13)12(17)8-3-4-9(15)10(14)11(8)16/h3-4,7H,5-6H2,1-2H3
InChIKeyONYLRJMAPZMBEA-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone?
The IUPAC name of (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone (CID 167436532) is (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone.
What is the SMILES notation for (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone?
The canonical SMILES for (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone is CC1(C)CC(C(=O)c2ccc(F)c(Cl)c2F)C1.
What is the InChIKey of (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone?
The InChIKey is ONYLRJMAPZMBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O/c1-13(2)5-7(6-13)12(17)8-3-4-9(15)10(14)11(8)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone?
(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone has a molecular weight of 258.69 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone is sourced from PubChem (CID 167436532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).