methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate

C12H12F3NO2 — CID 71648217

IUPACmethyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C2CC2)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)8-3-2-4-10(7-8)16(9-5-6-9)12(13,14)15/h2-4,7,9H,5-6H2,1H3
InChIKeyURCVLGVEDSZNKP-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.96
Rot. Bonds3

About methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate

methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate (PubChem CID 71648217) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate
PubChem CID71648217
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C2CC2)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)8-3-2-4-10(7-8)16(9-5-6-9)12(13,14)15/h2-4,7,9H,5-6H2,1H3
InChIKeyURCVLGVEDSZNKP-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-fluorobenzoate
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methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
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methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate?
The IUPAC name of methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate (CID 71648217) is methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate.
What is the SMILES notation for methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate?
The canonical SMILES for methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate is COC(=O)c1cccc(N(C2CC2)C(F)(F)F)c1.
What is the InChIKey of methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate?
The InChIKey is URCVLGVEDSZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-11(17)8-3-2-4-10(7-8)16(9-5-6-9)12(13,14)15/h2-4,7,9H,5-6H2,1H3.
What are the key properties of methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate?
methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate has a molecular weight of 259.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate is sourced from PubChem (CID 71648217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).