methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate

C13H13F3O2 — CID 59020674

IUPACmethyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@H]2C(F)(F)F)cc1C
InChIInChI=1S/C13H13F3O2/c1-7-5-8(3-4-9(7)12(17)18-2)10-6-11(10)13(14,15)16/h3-5,10-11H,6H2,1-2H3/t10-,11-/m1/s1
InChIKeyIXGPECMQQWINGT-GHMZBOCLSA-N
MW258.24 g/mol
LogP3.45
Rot. Bonds2

About methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate

methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate (PubChem CID 59020674) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate
PubChem CID59020674
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@H]2C(F)(F)F)cc1C
InChIInChI=1S/C13H13F3O2/c1-7-5-8(3-4-9(7)12(17)18-2)10-6-11(10)13(14,15)16/h3-5,10-11H,6H2,1-2H3/t10-,11-/m1/s1
InChIKeyIXGPECMQQWINGT-GHMZBOCLSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzamide
CID 101497497
methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate
CID 154726562
methyl 4-(4-methoxycyclohexyl)-2-methylbenzoate
CID 67159282
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
2-methyl-N-quinolin-3-yl-4-[2-(trifluoromethyl)cyclopropyl]benzohydrazide
CID 143294093
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate
CID 67159662
methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
CID 68702082
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate?
The IUPAC name of methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate (CID 59020674) is methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate is COC(=O)c1ccc([C@H]2C[C@H]2C(F)(F)F)cc1C.
What is the InChIKey of methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate?
The InChIKey is IXGPECMQQWINGT-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-7-5-8(3-4-9(7)12(17)18-2)10-6-11(10)13(14,15)16/h3-5,10-11H,6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate?
methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate has a molecular weight of 258.24 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate is sourced from PubChem (CID 59020674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).