ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate

C13H14BrF2NO2 — CID 134261900

IUPACethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate
SMILESCCOC(=O)C(CC1CC1(F)F)c1ccc(Br)cn1
InChIInChI=1S/C13H14BrF2NO2/c1-2-19-12(18)10(5-8-6-13(8,15)16)11-4-3-9(14)7-17-11/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeySMPAROZZUVXTJM-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate

ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate (PubChem CID 134261900) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate
PubChem CID134261900
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Nameethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate
SMILESCCOC(=O)C(CC1CC1(F)F)c1ccc(Br)cn1
InChIInChI=1S/C13H14BrF2NO2/c1-2-19-12(18)10(5-8-6-13(8,15)16)11-4-3-9(14)7-17-11/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeySMPAROZZUVXTJM-UHFFFAOYSA-N
XLogP3.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-bromo-2-pyridinyl)-3-[2-(trifluoromethyl)cyclopropyl]propanoate
CID 134261935
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
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)-2,2-difluoropropanoate;hydrochloride
CID 171240728
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029
(5-bromo-2-pyridinyl)-(3,5-dimethylcyclohexyl)methanamine
CID 113398353
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-(4-bromo-2-pyridinyl)butanoate
CID 163270998
2-(5-bromo-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572904
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-(2,2-difluorocyclopropyl)propanoate?
The IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate (CID 134261900) is ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate?
The canonical SMILES for ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate is CCOC(=O)C(CC1CC1(F)F)c1ccc(Br)cn1.
What is the InChIKey of ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate?
The InChIKey is SMPAROZZUVXTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c1-2-19-12(18)10(5-8-6-13(8,15)16)11-4-3-9(14)7-17-11/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate?
ethyl 2-(5-bromo-2-pyridinyl)-3-(2,2-difluorocyclopropyl)propanoate has a molecular weight of 334.16 g/mol, XLogP of 3.54, 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-(2,2-difluorocyclopropyl)propanoate is sourced from PubChem (CID 134261900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).