methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate

C11H9ClF3NO3 — CID 91649732

IUPACmethyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNC(=O)C(F)(F)Cl)c1
InChIInChI=1S/C11H9ClF3NO3/c1-19-9(17)6-2-3-8(13)7(4-6)5-16-10(18)11(12,14)15/h2-4H,5H2,1H3,(H,16,18)
InChIKeyWVNONNRLOLUUOO-UHFFFAOYSA-N
MW295.64 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate

methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate (PubChem CID 91649732) has the molecular formula C11H9ClF3NO3 and a molecular weight of 295.64 g/mol. Its IUPAC name is methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
PubChem CID91649732
Molecular FormulaC11H9ClF3NO3
Molecular Weight295.64 g/mol
Exact Mass295.02
IUPAC Namemethyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNC(=O)C(F)(F)Cl)c1
InChIInChI=1S/C11H9ClF3NO3/c1-19-9(17)6-2-3-8(13)7(4-6)5-16-10(18)11(12,14)15/h2-4H,5H2,1H3,(H,16,18)
InChIKeyWVNONNRLOLUUOO-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 52.06
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 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
CID 133449606
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate
CID 158759970
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
CID 133449615
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate
CID 142344720
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate (CID 91649732) is methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNC(=O)C(F)(F)Cl)c1.
What is the InChIKey of methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate?
The InChIKey is WVNONNRLOLUUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3/c1-19-9(17)6-2-3-8(13)7(4-6)5-16-10(18)11(12,14)15/h2-4H,5H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate has a molecular weight of 295.64 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 91649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).