benzyl 3-bromo-4-(trifluoromethyl)benzoate

C15H10BrF3O2 — CID 155289043

IUPACbenzyl 3-bromo-4-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C15H10BrF3O2/c16-13-8-11(6-7-12(13)15(17,18)19)14(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyZAFOYSUXEINWKK-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.82
Rot. Bonds3

About benzyl 3-bromo-4-(trifluoromethyl)benzoate

benzyl 3-bromo-4-(trifluoromethyl)benzoate (PubChem CID 155289043) has the molecular formula C15H10BrF3O2 and a molecular weight of 359.14 g/mol. Its IUPAC name is benzyl 3-bromo-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 3-bromo-4-(trifluoromethyl)benzoate
PubChem CID155289043
Molecular FormulaC15H10BrF3O2
Molecular Weight359.14 g/mol
Exact Mass357.98
IUPAC Namebenzyl 3-bromo-4-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C15H10BrF3O2/c16-13-8-11(6-7-12(13)15(17,18)19)14(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyZAFOYSUXEINWKK-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 4-bromobenzoate
CID 603177
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl benzoate
CID 2345
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421

Frequently Asked Questions

What is the IUPAC name of benzyl 3-bromo-4-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 3-bromo-4-(trifluoromethyl)benzoate (CID 155289043) is benzyl 3-bromo-4-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 3-bromo-4-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 3-bromo-4-(trifluoromethyl)benzoate is O=C(OCc1ccccc1)c1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of benzyl 3-bromo-4-(trifluoromethyl)benzoate?
The InChIKey is ZAFOYSUXEINWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2/c16-13-8-11(6-7-12(13)15(17,18)19)14(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of benzyl 3-bromo-4-(trifluoromethyl)benzoate?
benzyl 3-bromo-4-(trifluoromethyl)benzoate has a molecular weight of 359.14 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-bromo-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 155289043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).