1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one

C12H12ClF3O2 — CID 107884141

IUPAC1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12ClF3O2/c13-10-2-1-8(6-11(10)14)5-9(17)3-4-18-7-12(15)16/h1-2,6,12H,3-5,7H2
InChIKeyNBXBCTHBABSNPU-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.26
Rot. Bonds7

About 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one

1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one (PubChem CID 107884141) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
PubChem CID107884141
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12ClF3O2/c13-10-2-1-8(6-11(10)14)5-9(17)3-4-18-7-12(15)16/h1-2,6,12H,3-5,7H2
InChIKeyNBXBCTHBABSNPU-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.26
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-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147131
4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
CID 103147085
1-(4-chloro-3-fluorophenyl)-4-phenoxybutan-2-one
CID 107883883
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978
1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147080
1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 107884171
1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 107890837
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146757
1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one
CID 107889925

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one (CID 107884141) is 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one is O=C(CCOCC(F)F)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The InChIKey is NBXBCTHBABSNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c13-10-2-1-8(6-11(10)14)5-9(17)3-4-18-7-12(15)16/h1-2,6,12H,3-5,7H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one?
1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one has a molecular weight of 280.67 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one is sourced from PubChem (CID 107884141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).