2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione

C17H14ClFO2 — CID 2765743

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(Cc1c(F)cccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H14ClFO2/c1-11(20)13(17(21)12-6-3-2-4-7-12)10-14-15(18)8-5-9-16(14)19/h2-9,13H,10H2,1H3
InChIKeyXVHGTAGUTNSKIF-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.11
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione

2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione (PubChem CID 2765743) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione
PubChem CID2765743
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(Cc1c(F)cccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H14ClFO2/c1-11(20)13(17(21)12-6-3-2-4-7-12)10-14-15(18)8-5-9-16(14)19/h2-9,13H,10H2,1H3
InChIKeyXVHGTAGUTNSKIF-UHFFFAOYSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.11
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

dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
3-(2,6-dichlorophenyl)-2-methyl-1-phenylpropan-1-one
CID 113460047
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
2-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
1-(2-chloro-6-fluorophenyl)-4-methylpent-3-en-2-ol
CID 115817012
4-amino-5-(2-chloro-6-fluorophenyl)pentanoic acid
CID 62962230
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione (CID 2765743) is 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione is CC(=O)C(Cc1c(F)cccc1Cl)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione?
The InChIKey is XVHGTAGUTNSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c1-11(20)13(17(21)12-6-3-2-4-7-12)10-14-15(18)8-5-9-16(14)19/h2-9,13H,10H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione has a molecular weight of 304.75 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 2765743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).