1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one

C12H13ClF2O2 — CID 103147131

IUPAC1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF2O2/c13-10-3-1-9(2-4-10)7-11(16)5-6-17-8-12(14)15/h1-4,12H,5-8H2
InChIKeyLJUSKBHVFZNNDA-UHFFFAOYSA-N
MW262.68 g/mol
LogP3.12
Rot. Bonds7

About 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one

1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one (PubChem CID 103147131) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
PubChem CID103147131
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF2O2/c13-10-3-1-9(2-4-10)7-11(16)5-6-17-8-12(14)15/h1-4,12H,5-8H2
InChIKeyLJUSKBHVFZNNDA-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 107884141
1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147080
4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
CID 103147085
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-chlorophenyl)-5-ethoxypentan-2-one
CID 105078038
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
N-(6-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)propanamide
CID 103213848
4-(2,2-difluoroethoxy)-1-quinolin-2-ylbutan-2-one
CID 103147109
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
1-(2,2-difluoroethoxy)-5-thiophen-3-ylpentan-3-one
CID 103147032
2-[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]acetic acid
CID 82008841

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one (CID 103147131) is 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one is O=C(CCOCC(F)F)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The InChIKey is LJUSKBHVFZNNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c13-10-3-1-9(2-4-10)7-11(16)5-6-17-8-12(14)15/h1-4,12H,5-8H2.
What are the key properties of 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one has a molecular weight of 262.68 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one is sourced from PubChem (CID 103147131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).