methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate

C9H7BrF3NO2 — CID 133097941

IUPACmethyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C9H7BrF3NO2/c1-16-8(15)3-5-2-6(9(11,12)13)7(10)4-14-5/h2,4H,3H2,1H3
InChIKeySCYGVDMMCRVAQP-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate

methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133097941) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133097941
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Namemethyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C9H7BrF3NO2/c1-16-8(15)3-5-2-6(9(11,12)13)7(10)4-14-5/h2,4H,3H2,1H3
InChIKeySCYGVDMMCRVAQP-UHFFFAOYSA-N
XLogP2.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097925
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
methyl 2-(5-bromo-2-fluoro-4-pyridinyl)acetate
CID 131074156
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
methyl 2-(6-bromo-4-fluoro-3-pyridinyl)acetate
CID 130776518
methyl 2-[6-amino-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134671583
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
methyl 2-(6-amino-4-bromo-3-pyridinyl)acetate
CID 130631453
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate (CID 133097941) is methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1cc(C(F)(F)F)c(Br)cn1.
What is the InChIKey of methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is SCYGVDMMCRVAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-16-8(15)3-5-2-6(9(11,12)13)7(10)4-14-5/h2,4H,3H2,1H3.
What are the key properties of methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate?
methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 298.06 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133097941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).