methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate

C10H7ClF3NO3 — CID 118454929

IUPACmethyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7ClF3NO3/c1-18-8(16)6-3-2-5(4-7(6)11)15-9(17)10(12,13)14/h2-4H,1H3,(H,15,17)
InChIKeyFOBCTCDLNQVKHB-UHFFFAOYSA-N
MW281.62 g/mol
LogP2.63
Rot. Bonds2

About methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate

methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 118454929) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID118454929
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Namemethyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7ClF3NO3/c1-18-8(16)6-3-2-5(4-7(6)11)15-9(17)10(12,13)14/h2-4H,1H3,(H,15,17)
InChIKeyFOBCTCDLNQVKHB-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
CID 119329500
methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750375
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060
methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750408
methyl 5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19170678
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
CID 118786767
methyl 4-[(1-aminocyclopentanecarbonyl)amino]-2-chlorobenzoate;hydrochloride
CID 119329511
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 38236031

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 118454929) is methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is FOBCTCDLNQVKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c1-18-8(16)6-3-2-5(4-7(6)11)15-9(17)10(12,13)14/h2-4H,1H3,(H,15,17).
What are the key properties of methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 281.62 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 118454929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).