methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate

C16H12BrF3O2 — CID 23436459

IUPACmethyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(CBr)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12BrF3O2/c1-22-15(21)12-7-6-10(9-17)8-13(12)11-4-2-3-5-14(11)16(18,19)20/h2-8H,9H2,1H3
InChIKeyHIQMANOKDXTHEF-UHFFFAOYSA-N
MW373.17 g/mol
LogP5.05
Rot. Bonds3

About methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate

methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 23436459) has the molecular formula C16H12BrF3O2 and a molecular weight of 373.17 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID23436459
Molecular FormulaC16H12BrF3O2
Molecular Weight373.17 g/mol
Exact Mass372.00
IUPAC Namemethyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(CBr)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12BrF3O2/c1-22-15(21)12-7-6-10(9-17)8-13(12)11-4-2-3-5-14(11)16(18,19)20/h2-8H,9H2,1H3
InChIKeyHIQMANOKDXTHEF-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.17
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 10810240
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 174684622
methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
CID 146456550
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 117223379
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate
CID 19022771

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate (CID 23436459) is methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(CBr)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is HIQMANOKDXTHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O2/c1-22-15(21)12-7-6-10(9-17)8-13(12)11-4-2-3-5-14(11)16(18,19)20/h2-8H,9H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 373.17 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 23436459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).