methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate

C10H9ClFNO3 — CID 43346810

IUPACmethyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CCl)ccc1F
InChIInChI=1S/C10H9ClFNO3/c1-16-10(15)7-4-6(2-3-8(7)12)13-9(14)5-11/h2-4H,5H2,1H3,(H,13,14)
InChIKeyVPVONVKSKGWWKY-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.79
Rot. Bonds3

About methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate

methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate (PubChem CID 43346810) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
PubChem CID43346810
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Namemethyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CCl)ccc1F
InChIInChI=1S/C10H9ClFNO3/c1-16-10(15)7-4-6(2-3-8(7)12)13-9(14)5-11/h2-4H,5H2,1H3,(H,13,14)
InChIKeyVPVONVKSKGWWKY-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.79
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-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
CID 60849582
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
methyl 5-[(2-chloro-2-fluoroacetyl)amino]-2-fluorobenzoate
CID 166427679
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
dimethyl 4-[[2-(2,5-difluorophenyl)acetyl]amino]benzene-1,2-dicarboxylate
CID 102407593
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
2-chloro-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]acetamide
CID 166428368
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate (CID 43346810) is methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate is COC(=O)c1cc(NC(=O)CCl)ccc1F.
What is the InChIKey of methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate?
The InChIKey is VPVONVKSKGWWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-16-10(15)7-4-6(2-3-8(7)12)13-9(14)5-11/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate?
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate has a molecular weight of 245.64 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 43346810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).