ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate

C12H10BrF2NO2 — CID 134652469

IUPACethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(Br)ccc(C(F)F)c1C#N
InChIInChI=1S/C12H10BrF2NO2/c1-2-18-11(17)5-8-9(6-16)7(12(14)15)3-4-10(8)13/h3-4,12H,2,5H2,1H3
InChIKeySCQRCTRLGRUPAS-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.36
Rot. Bonds4

About ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate

ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate (PubChem CID 134652469) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
PubChem CID134652469
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Nameethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(Br)ccc(C(F)F)c1C#N
InChIInChI=1S/C12H10BrF2NO2/c1-2-18-11(17)5-8-9(6-16)7(12(14)15)3-4-10(8)13/h3-4,12H,2,5H2,1H3
InChIKeySCQRCTRLGRUPAS-UHFFFAOYSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134675175
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134658118
ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
CID 134653687
ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106345
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501
ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate (CID 134652469) is ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate is CCOC(=O)Cc1c(Br)ccc(C(F)F)c1C#N.
What is the InChIKey of ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate?
The InChIKey is SCQRCTRLGRUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-2-18-11(17)5-8-9(6-16)7(12(14)15)3-4-10(8)13/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate?
ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate has a molecular weight of 318.12 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 134652469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).