2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone

C12H13ClF2O2 — CID 171367486

IUPAC2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
SMILESCC(C)COc1ccc(C(=O)C(F)(F)Cl)cc1
InChIInChI=1S/C12H13ClF2O2/c1-8(2)7-17-10-5-3-9(4-6-10)11(16)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyRDVIBZSDNYIIMI-UHFFFAOYSA-N
MW262.68 g/mol
LogP3.74
Rot. Bonds5

About 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone

2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone (PubChem CID 171367486) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
PubChem CID171367486
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
SMILESCC(C)COc1ccc(C(=O)C(F)(F)Cl)cc1
InChIInChI=1S/C12H13ClF2O2/c1-8(2)7-17-10-5-3-9(4-6-10)11(16)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyRDVIBZSDNYIIMI-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N,N-diethyl-4-(2-methylpropoxy)benzamide
CID 60635917
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
[4-(2-methylpropoxy)benzoyl]phosphonic acid
CID 170613482
4-tert-butyl-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930158
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
3-methoxy-1-[4-(2-methylpropoxy)phenyl]propan-1-one
CID 82050414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone (CID 171367486) is 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone is CC(C)COc1ccc(C(=O)C(F)(F)Cl)cc1.
What is the InChIKey of 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone?
The InChIKey is RDVIBZSDNYIIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c1-8(2)7-17-10-5-3-9(4-6-10)11(16)12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone?
2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone has a molecular weight of 262.68 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone is sourced from PubChem (CID 171367486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).