1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone

C15H18ClFO — CID 138652005

IUPAC1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone
SMILESCC(=O)C1C(c2ccc(C(C)(C)F)cc2)C1(C)Cl
InChIInChI=1S/C15H18ClFO/c1-9(18)12-13(15(12,4)16)10-5-7-11(8-6-10)14(2,3)17/h5-8,12-13H,1-4H3
InChIKeyLFTKEKJCBYBXNF-UHFFFAOYSA-N
MW268.76 g/mol
LogP4.19
Rot. Bonds3

About 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone

1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone (PubChem CID 138652005) has the molecular formula C15H18ClFO and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone
PubChem CID138652005
Molecular FormulaC15H18ClFO
Molecular Weight268.76 g/mol
Exact Mass268.10
IUPAC Name1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone
SMILESCC(=O)C1C(c2ccc(C(C)(C)F)cc2)C1(C)Cl
InChIInChI=1S/C15H18ClFO/c1-9(18)12-13(15(12,4)16)10-5-7-11(8-6-10)14(2,3)17/h5-8,12-13H,1-4H3
InChIKeyLFTKEKJCBYBXNF-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone?
The IUPAC name of 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone (CID 138652005) is 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone.
What is the SMILES notation for 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone?
The canonical SMILES for 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone is CC(=O)C1C(c2ccc(C(C)(C)F)cc2)C1(C)Cl.
What is the InChIKey of 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone?
The InChIKey is LFTKEKJCBYBXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO/c1-9(18)12-13(15(12,4)16)10-5-7-11(8-6-10)14(2,3)17/h5-8,12-13H,1-4H3.
What are the key properties of 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone?
1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone has a molecular weight of 268.76 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone is sourced from PubChem (CID 138652005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).