ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate

C14H15BrF3NO2 — CID 134261935

IUPACethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate
SMILESCCOC(=O)C(CC1CC1C(F)(F)F)c1ccc(Br)cn1
InChIInChI=1S/C14H15BrF3NO2/c1-2-21-13(20)10(12-4-3-9(15)7-19-12)5-8-6-11(8)14(16,17)18/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeyDXGJRKOQPNTONV-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate

ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate (PubChem CID 134261935) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate
PubChem CID134261935
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Nameethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate
SMILESCCOC(=O)C(CC1CC1C(F)(F)F)c1ccc(Br)cn1
InChIInChI=1S/C14H15BrF3NO2/c1-2-21-13(20)10(12-4-3-9(15)7-19-12)5-8-6-11(8)14(16,17)18/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeyDXGJRKOQPNTONV-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate
CID 134261900
5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine
CID 134300052
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240728
(5-bromo-2-pyridinyl)-(3,5-dimethylcyclohexyl)methanamine
CID 113398353
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029
ethyl 2-(5-bromopyridine-2-carbonyl)-3-oxobutanoate
CID 155009705
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
CID 170618956
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl 2,3-dihydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 171866505
ethyl 2-(4-bromo-2-pyridinyl)butanoate
CID 163270998
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate?
The IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate (CID 134261935) is ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate?
The canonical SMILES for ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate is CCOC(=O)C(CC1CC1C(F)(F)F)c1ccc(Br)cn1.
What is the InChIKey of ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate?
The InChIKey is DXGJRKOQPNTONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-2-21-13(20)10(12-4-3-9(15)7-19-12)5-8-6-11(8)14(16,17)18/h3-4,7-8,10-11H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate?
ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate has a molecular weight of 366.18 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate is sourced from PubChem (CID 134261935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).