methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate

C12H13ClFNO3 — CID 86817129

IUPACmethyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)4-2-3-11(16)15-10-6-8(13)5-9(14)7-10/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyZYFLIUNFVAUWCS-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.76
Rot. Bonds5

About methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate

methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate (PubChem CID 86817129) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate
PubChem CID86817129
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Namemethyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)4-2-3-11(16)15-10-6-8(13)5-9(14)7-10/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyZYFLIUNFVAUWCS-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
N-(3-chloro-5-fluorophenyl)-3-(ethylamino)propanamide
CID 107365757
2-[2-(3-chloro-5-fluoroanilino)-2-oxoethoxy]acetic acid
CID 107363764
5-chloro-N-(3,5-difluorophenyl)pentanamide
CID 28733613
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
1-(3-chloro-5-fluorophenyl)-3-(3-fluoro-5-methoxyphenyl)urea
CID 172732018
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
CID 103858616
4-amino-N-(3,5-difluorophenyl)butanamide
CID 24703565
N-(3,5-dichlorophenyl)-5-hydroxypentanamide
CID 79019042
N-(3,5-difluorophenyl)butanamide
CID 17271988
3-bromo-N-(3,5-dichlorophenyl)propanamide
CID 112698581

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate?
The IUPAC name of methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate (CID 86817129) is methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate?
The canonical SMILES for methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate is COC(=O)CCCC(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate?
The InChIKey is ZYFLIUNFVAUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-18-12(17)4-2-3-11(16)15-10-6-8(13)5-9(14)7-10/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate?
methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate has a molecular weight of 273.69 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate is sourced from PubChem (CID 86817129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).