ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate

C12H11BrF4O2 — CID 58995700

IUPACethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(F)C(F)(F)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrF4O2/c1-2-19-11(18)6-10(15)12(16,17)8-4-3-7(13)5-9(8)14/h3-5,10H,2,6H2,1H3
InChIKeyVZONZDVOGSDXOJ-UHFFFAOYSA-N
MW343.11 g/mol
LogP3.97
Rot. Bonds5

About ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate

ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate (PubChem CID 58995700) has the molecular formula C12H11BrF4O2 and a molecular weight of 343.11 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
PubChem CID58995700
Molecular FormulaC12H11BrF4O2
Molecular Weight343.11 g/mol
Exact Mass341.99
IUPAC Nameethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(F)C(F)(F)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrF4O2/c1-2-19-11(18)6-10(15)12(16,17)8-4-3-7(13)5-9(8)14/h3-5,10H,2,6H2,1H3
InChIKeyVZONZDVOGSDXOJ-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
2-(4-bromo-2-fluorophenyl)-1,2,2-trifluoroethanol
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ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
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ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
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ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
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CID 82972914
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
CID 82973423
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
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CID 154670957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate?
The IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate (CID 58995700) is ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate is CCOC(=O)CC(F)C(F)(F)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate?
The InChIKey is VZONZDVOGSDXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF4O2/c1-2-19-11(18)6-10(15)12(16,17)8-4-3-7(13)5-9(8)14/h3-5,10H,2,6H2,1H3.
What are the key properties of ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate?
ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate has a molecular weight of 343.11 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate is sourced from PubChem (CID 58995700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).