methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate

C10H6BrF2NO2 — CID 121227674

IUPACmethyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)F)c(Br)cc1C#N
InChIInChI=1S/C10H6BrF2NO2/c1-16-10(15)6-3-7(9(12)13)8(11)2-5(6)4-14/h2-3,9H,1H3
InChIKeyIZLFBBMORHHJRO-UHFFFAOYSA-N
MW290.06 g/mol
LogP3.04
Rot. Bonds2

About methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate

methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate (PubChem CID 121227674) has the molecular formula C10H6BrF2NO2 and a molecular weight of 290.06 g/mol. Its IUPAC name is methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
PubChem CID121227674
Molecular FormulaC10H6BrF2NO2
Molecular Weight290.06 g/mol
Exact Mass288.95
IUPAC Namemethyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)F)c(Br)cc1C#N
InChIInChI=1S/C10H6BrF2NO2/c1-16-10(15)6-3-7(9(12)13)8(11)2-5(6)4-14/h2-3,9H,1H3
InChIKeyIZLFBBMORHHJRO-UHFFFAOYSA-N
XLogP3.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 130109076
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate?
The IUPAC name of methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate (CID 121227674) is methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate is COC(=O)c1cc(C(F)F)c(Br)cc1C#N.
What is the InChIKey of methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate?
The InChIKey is IZLFBBMORHHJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO2/c1-16-10(15)6-3-7(9(12)13)8(11)2-5(6)4-14/h2-3,9H,1H3.
What are the key properties of methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate?
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate has a molecular weight of 290.06 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate is sourced from PubChem (CID 121227674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).