1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione

C10H5ClF4O2 — CID 12921697

IUPAC1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H5ClF4O2/c11-6-3-5(1-2-7(6)12)8(16)4-9(17)10(13,14)15/h1-3H,4H2
InChIKeyMQPHGIRIBLKSEU-UHFFFAOYSA-N
MW268.59 g/mol
LogP3.18
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione

1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 12921697) has the molecular formula C10H5ClF4O2 and a molecular weight of 268.59 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID12921697
Molecular FormulaC10H5ClF4O2
Molecular Weight268.59 g/mol
Exact Mass267.99
IUPAC Name1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H5ClF4O2/c11-6-3-5(1-2-7(6)12)8(16)4-9(17)10(13,14)15/h1-3H,4H2
InChIKeyMQPHGIRIBLKSEU-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
CID 24726766
5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
CID 159945901
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 12588959
1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
CID 82474239
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione (CID 12921697) is 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is MQPHGIRIBLKSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF4O2/c11-6-3-5(1-2-7(6)12)8(16)4-9(17)10(13,14)15/h1-3H,4H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione?
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 268.59 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 12921697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).