methyl 2-(trifluoromethyl)benzoate

C9H7F3O2 — CID 2775578

IUPACmethyl 2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3
InChIKeyJLCAMDSWNZBTEE-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.49
Rot. Bonds1

About methyl 2-(trifluoromethyl)benzoate

methyl 2-(trifluoromethyl)benzoate (PubChem CID 2775578) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)benzoate
PubChem CID2775578
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Namemethyl 2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3
InChIKeyJLCAMDSWNZBTEE-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(trifluoromethyl)benzoate (CID 2775578) is methyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(trifluoromethyl)benzoate is COC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethyl)benzoate?
The InChIKey is JLCAMDSWNZBTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3.
What are the key properties of methyl 2-(trifluoromethyl)benzoate?
methyl 2-(trifluoromethyl)benzoate has a molecular weight of 204.15 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 2775578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).