methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate

C12H14F3NO2 — CID 71648199

IUPACmethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(C)C)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-8(2)16(12(13,14)15)10-7-5-4-6-9(10)11(17)18-3/h4-8H,1-3H3
InChIKeyFWANXWMXJBLLCP-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.21
Rot. Bonds3

About methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate

methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate (PubChem CID 71648199) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
PubChem CID71648199
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(C)C)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-8(2)16(12(13,14)15)10-7-5-4-6-9(10)11(17)18-3/h4-8H,1-3H3
InChIKeyFWANXWMXJBLLCP-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.21
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

ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71635482
methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
CID 69003350
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025985
methyl 2-(trifluoromethyl)benzoate
CID 2775578
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid
CID 70351209

Frequently Asked Questions

What is the IUPAC name of methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
The IUPAC name of methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate (CID 71648199) is methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate.
What is the SMILES notation for methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
The canonical SMILES for methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate is COC(=O)c1ccccc1N(C(C)C)C(F)(F)F.
What is the InChIKey of methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
The InChIKey is FWANXWMXJBLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8(2)16(12(13,14)15)10-7-5-4-6-9(10)11(17)18-3/h4-8H,1-3H3.
What are the key properties of methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate has a molecular weight of 261.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate is sourced from PubChem (CID 71648199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).