tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate

C15H18ClFO3 — CID 82806413

IUPACtert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
SMILESCC(C(=O)Cc1cccc(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18ClFO3/c1-9(14(19)20-15(2,3)4)12(18)8-10-6-5-7-11(16)13(10)17/h5-7,9H,8H2,1-4H3
InChIKeySBUZVHCKWDPDJD-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate

tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate (PubChem CID 82806413) has the molecular formula C15H18ClFO3 and a molecular weight of 300.76 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
PubChem CID82806413
Molecular FormulaC15H18ClFO3
Molecular Weight300.76 g/mol
Exact Mass300.09
IUPAC Nametert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
SMILESCC(C(=O)Cc1cccc(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18ClFO3/c1-9(14(19)20-15(2,3)4)12(18)8-10-6-5-7-11(16)13(10)17/h5-7,9H,8H2,1-4H3
InChIKeySBUZVHCKWDPDJD-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
CID 102865647
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
2-(3-chloro-2-fluorophenyl)acetamide
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4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
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5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 103456031
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate (CID 82806413) is tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate is CC(C(=O)Cc1cccc(Cl)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate?
The InChIKey is SBUZVHCKWDPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO3/c1-9(14(19)20-15(2,3)4)12(18)8-10-6-5-7-11(16)13(10)17/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate?
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate has a molecular weight of 300.76 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 82806413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).