(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate

C9H5BrF4O2 — CID 91735693

IUPAC(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(F)ccc1Br)C(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c10-7-2-1-6(11)3-5(7)4-16-8(15)9(12,13)14/h1-3H,4H2
InChIKeyTZMKLUQBEDIIER-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.19
Rot. Bonds2

About (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate

(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 91735693) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID91735693
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(F)ccc1Br)C(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c10-7-2-1-6(11)3-5(7)4-16-8(15)9(12,13)14/h1-3H,4H2
InChIKeyTZMKLUQBEDIIER-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
1-bromo-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)benzene
CID 91759019
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
(2,5-difluorophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91713003
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate
CID 121010007
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(2S)-2-[(2-bromo-5-fluorophenyl)methoxy]propanoic acid
CID 104875993
(2-bromo-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61316048
(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
CID 62111918

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate (CID 91735693) is (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate is O=C(OCc1cc(F)ccc1Br)C(F)(F)F.
What is the InChIKey of (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is TZMKLUQBEDIIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c10-7-2-1-6(11)3-5(7)4-16-8(15)9(12,13)14/h1-3H,4H2.
What are the key properties of (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate?
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 301.03 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91735693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).