methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

C9H5BrF5NO2 — CID 134674291

IUPACmethyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)c(Br)c1C(F)(F)F
InChIInChI=1S/C9H5BrF5NO2/c1-18-8(17)6-4(9(13,14)15)5(10)3(2-16-6)7(11)12/h2,7H,1H3
InChIKeyDEKDJBIOENTVDL-UHFFFAOYSA-N
MW334.04 g/mol
LogP3.59
Rot. Bonds2

About methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134674291) has the molecular formula C9H5BrF5NO2 and a molecular weight of 334.04 g/mol. Its IUPAC name is methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134674291
Molecular FormulaC9H5BrF5NO2
Molecular Weight334.04 g/mol
Exact Mass332.94
IUPAC Namemethyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)c(Br)c1C(F)(F)F
InChIInChI=1S/C9H5BrF5NO2/c1-18-8(17)6-4(9(13,14)15)5(10)3(2-16-6)7(11)12/h2,7H,1H3
InChIKeyDEKDJBIOENTVDL-UHFFFAOYSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130110498
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 4-amino-3-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102191
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133099981
methyl 2-amino-5-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134661869
methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134676245
methyl 3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 130104314
methyl 4-chloro-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130072747
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133103914
methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029600

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (CID 134674291) is methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(C(F)F)c(Br)c1C(F)(F)F.
What is the InChIKey of methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is DEKDJBIOENTVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO2/c1-18-8(17)6-4(9(13,14)15)5(10)3(2-16-6)7(11)12/h2,7H,1H3.
What are the key properties of methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 334.04 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134674291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).