methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate

C12H13ClFNO3 — CID 63307711

IUPACmethyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CCCCl
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)9-7-8(14)4-5-10(9)15-11(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXRCUGACJJPZWFY-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate

methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate (PubChem CID 63307711) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
PubChem CID63307711
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CCCCl
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)9-7-8(14)4-5-10(9)15-11(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXRCUGACJJPZWFY-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
CID 60854532
5-chloro-N-(4-fluoro-2-methoxyphenyl)pentanamide
CID 54967245
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965928
5-chloro-N-(2,5-difluorophenyl)pentanamide
CID 28971528
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate?
The IUPAC name of methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate (CID 63307711) is methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate?
The canonical SMILES for methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NC(=O)CCCCl.
What is the InChIKey of methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate?
The InChIKey is XRCUGACJJPZWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-18-12(17)9-7-8(14)4-5-10(9)15-11(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate?
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate has a molecular weight of 273.69 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate is sourced from PubChem (CID 63307711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).