(4-bromophenyl)methyl 2,2,2-trifluoroacetate

C9H6BrF3O2 — CID 13184629

IUPAC(4-bromophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyANOPWAXGWOMPNH-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.05
Rot. Bonds2

About (4-bromophenyl)methyl 2,2,2-trifluoroacetate

(4-bromophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 13184629) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID13184629
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name(4-bromophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyANOPWAXGWOMPNH-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 2-bromo-2,2-difluoroacetate
CID 10378165
4-Bromobenzyl methyl ether
CID 12662296
Benzyl 2,2,2-trifluoroacetate
CID 561775
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
Benzyl 3,3-difluoroprop-2-enoate
CID 56932637
1-((Benzyloxy)methyl)-4-bromobenzene
CID 11254408
1-Bromo-4-(ethoxymethyl)benzene
CID 598187
1-Bromo-4-((propan-2-yloxy)methyl)benzene
CID 21876945
6-(4-bromophenyl)-2H-pyran-2-one
CID 747845
((4-Bromobenzyl)oxy)acetic acid
CID 133921
4-Fluorobenzyl alcohol, trifluoroacetate
CID 12121382
1-Bromo-4-[(trifluoromethoxy) methyl]benzene
CID 121235500

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-bromophenyl)methyl 2,2,2-trifluoroacetate (CID 13184629) is (4-bromophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-bromophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-bromophenyl)methyl 2,2,2-trifluoroacetate is O=C(OCc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (4-bromophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is ANOPWAXGWOMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of (4-bromophenyl)methyl 2,2,2-trifluoroacetate?
(4-bromophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 283.04 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 13184629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).