methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate

C11H10ClF2NO3 — CID 43347118

IUPACmethyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(C)Cl)c(F)cc1F
InChIInChI=1S/C11H10ClF2NO3/c1-5(12)10(16)15-9-3-6(11(17)18-2)7(13)4-8(9)14/h3-5H,1-2H3,(H,15,16)
InChIKeyPPZRECRRYKPQLO-UHFFFAOYSA-N
MW277.65 g/mol
LogP2.32
Rot. Bonds3

About methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate

methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate (PubChem CID 43347118) has the molecular formula C11H10ClF2NO3 and a molecular weight of 277.65 g/mol. Its IUPAC name is methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
PubChem CID43347118
Molecular FormulaC11H10ClF2NO3
Molecular Weight277.65 g/mol
Exact Mass277.03
IUPAC Namemethyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(C)Cl)c(F)cc1F
InChIInChI=1S/C11H10ClF2NO3/c1-5(12)10(16)15-9-3-6(11(17)18-2)7(13)4-8(9)14/h3-5H,1-2H3,(H,15,16)
InChIKeyPPZRECRRYKPQLO-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.65
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
CID 78879480
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate
CID 86995788
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
CID 81070163

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate?
The IUPAC name of methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate (CID 43347118) is methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)C(C)Cl)c(F)cc1F.
What is the InChIKey of methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate?
The InChIKey is PPZRECRRYKPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO3/c1-5(12)10(16)15-9-3-6(11(17)18-2)7(13)4-8(9)14/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate?
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate has a molecular weight of 277.65 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate is sourced from PubChem (CID 43347118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).