methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate

C10H6BrF2NO2 — CID 131340499

IUPACmethyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(Br)c1C(F)F
InChIInChI=1S/C10H6BrF2NO2/c1-16-10(15)6-3-2-5(4-14)8(11)7(6)9(12)13/h2-3,9H,1H3
InChIKeyVRXFELJQZRRHIX-UHFFFAOYSA-N
MW290.06 g/mol
LogP3.04
Rot. Bonds2

About methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate

methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate (PubChem CID 131340499) has the molecular formula C10H6BrF2NO2 and a molecular weight of 290.06 g/mol. Its IUPAC name is methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
PubChem CID131340499
Molecular FormulaC10H6BrF2NO2
Molecular Weight290.06 g/mol
Exact Mass288.95
IUPAC Namemethyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(Br)c1C(F)F
InChIInChI=1S/C10H6BrF2NO2/c1-16-10(15)6-3-2-5(4-14)8(11)7(6)9(12)13/h2-3,9H,1H3
InChIKeyVRXFELJQZRRHIX-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 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate (CID 131340499) is methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate is COC(=O)c1ccc(C#N)c(Br)c1C(F)F.
What is the InChIKey of methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate?
The InChIKey is VRXFELJQZRRHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO2/c1-16-10(15)6-3-2-5(4-14)8(11)7(6)9(12)13/h2-3,9H,1H3.
What are the key properties of methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate?
methyl 3-bromo-4-cyano-2-(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 3-bromo-4-cyano-2-(difluoromethyl)benzoate is sourced from PubChem (CID 131340499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).