ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

C11H13BrF3NO2 — CID 145136453

IUPACethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1cc(Br)cnc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2.C2H6/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;1-2/h3-4H,2H2,1H3;1-2H3
InChIKeyKFYVLZXNGCKKSP-UHFFFAOYSA-N
MW328.13 g/mol
LogP4.07
Rot. Bonds2

About ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 145136453) has the molecular formula C11H13BrF3NO2 and a molecular weight of 328.13 g/mol. Its IUPAC name is ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID145136453
Molecular FormulaC11H13BrF3NO2
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Nameethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1cc(Br)cnc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2.C2H6/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;1-2/h3-4H,2H2,1H3;1-2H3
InChIKeyKFYVLZXNGCKKSP-UHFFFAOYSA-N
XLogP4.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Nicotinate
CID 69188
Hexyl nicotinate
CID 90202
Butyl nicotinate
CID 81353
5-Bromonicotinic acid
CID 88707
Methyl 5-bromopyridine-3-carboxylate
CID 699336
Nicotinic acid, pentyl ester
CID 348507
Propyl nicotinate
CID 24331
Methyl 5-methylpyridine-3-carboxylate
CID 256308
Nicotinic acid 4-bromo-benzyl ester
CID 887297
Methyl 5-fluoro-3-pyridinecarboxylate
CID 120247
Ethyl 2-methylnicotinate
CID 74401
Ethyl 5-bromopyridine-3-carboxylate
CID 140785

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (CID 145136453) is ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is CC.CCOC(=O)c1cc(Br)cnc1C(F)(F)F.
What is the InChIKey of ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KFYVLZXNGCKKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2.C2H6/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;1-2/h3-4H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 328.13 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 145136453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).