methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate

C21H16BrF3N2O4 — CID 162105592

IUPACmethyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc(C(F)(F)F)c2)c1.COC(=O)c1ccnc(Br)c1
InChIInChI=1S/C14H10F3NO2.C7H6BrNO2/c1-20-13(19)10-5-6-18-12(8-10)9-3-2-4-11(7-9)14(15,16)17;1-11-7(10)5-2-3-9-6(8)4-5/h2-8H,1H3;2-4H,1H3
InChIKeyZFLRLVOMJZZFSU-UHFFFAOYSA-N
MW497.27 g/mol
LogP5.18
Rot. Bonds3

About methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate

methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate (PubChem CID 162105592) has the molecular formula C21H16BrF3N2O4 and a molecular weight of 497.27 g/mol. Its IUPAC name is methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
PubChem CID162105592
Molecular FormulaC21H16BrF3N2O4
Molecular Weight497.27 g/mol
Exact Mass496.02
IUPAC Namemethyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc(C(F)(F)F)c2)c1.COC(=O)c1ccnc(Br)c1
InChIInChI=1S/C14H10F3NO2.C7H6BrNO2/c1-20-13(19)10-5-6-18-12(8-10)9-3-2-4-11(7-9)14(15,16)17;1-11-7(10)5-2-3-9-6(8)4-5/h2-8H,1H3;2-4H,1H3
InChIKeyZFLRLVOMJZZFSU-UHFFFAOYSA-N
XLogP5.18
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Methyl 4-bromoquinoline-8-carboxylate
CID 11514508
Methyl 3-bromoquinoline-7-carboxylate
CID 117100290
Methyl 5-bromo-2-cyclopropylpyridine-4-carboxylate
CID 131385454
Methyl 2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]quinoline-4-carboxylate
CID 145967883
Ethyl 3-[[5-(trifluoromethyl)pyridin-2-yl]methyl]benzoate
CID 134833479
Penicolinate C
CID 71521893
Pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate
CID 42604733
Methyl 3-fluoro-2-pyridin-2-ylbenzoate
CID 101579293
Pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
CID 102035776
Ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate
CID 102286021
Methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
CID 135044205

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate (CID 162105592) is methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cccc(C(F)(F)F)c2)c1.COC(=O)c1ccnc(Br)c1.
What is the InChIKey of methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The InChIKey is ZFLRLVOMJZZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2.C7H6BrNO2/c1-20-13(19)10-5-6-18-12(8-10)9-3-2-4-11(7-9)14(15,16)17;1-11-7(10)5-2-3-9-6(8)4-5/h2-8H,1H3;2-4H,1H3.
What are the key properties of methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate has a molecular weight of 497.27 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 162105592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).