ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate

C10H7BrF4O2 — CID 137345888

IUPACethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C10H7BrF4O2/c1-2-17-9(16)7-6(11)4-3-5(8(7)12)10(13,14)15/h3-4H,2H2,1H3
InChIKeyYGBCHTGYGHSFCM-UHFFFAOYSA-N
MW315.06 g/mol
LogP3.78
Rot. Bonds2

About ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate

ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 137345888) has the molecular formula C10H7BrF4O2 and a molecular weight of 315.06 g/mol. Its IUPAC name is ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID137345888
Molecular FormulaC10H7BrF4O2
Molecular Weight315.06 g/mol
Exact Mass313.96
IUPAC Nameethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C10H7BrF4O2/c1-2-17-9(16)7-6(11)4-3-5(8(7)12)10(13,14)15/h3-4H,2H2,1H3
InChIKeyYGBCHTGYGHSFCM-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
6-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 10171656
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401234
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
CID 166074309
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate (CID 137345888) is ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate is CCOC(=O)c1c(Br)ccc(C(F)(F)F)c1F.
What is the InChIKey of ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is YGBCHTGYGHSFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O2/c1-2-17-9(16)7-6(11)4-3-5(8(7)12)10(13,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate?
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 315.06 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 137345888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).