ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate

C11H13ClF2N2O2 — CID 134684866

IUPACethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(CN)c1Cl
InChIInChI=1S/C11H13ClF2N2O2/c1-2-18-8(17)3-6-5-16-10(11(13)14)7(4-15)9(6)12/h5,11H,2-4,15H2,1H3
InChIKeyXMTWIWSTQRVKFC-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate

ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134684866) has the molecular formula C11H13ClF2N2O2 and a molecular weight of 278.69 g/mol. Its IUPAC name is ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134684866
Molecular FormulaC11H13ClF2N2O2
Molecular Weight278.69 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(CN)c1Cl
InChIInChI=1S/C11H13ClF2N2O2/c1-2-18-8(17)3-6-5-16-10(11(13)14)7(4-15)9(6)12/h5,11H,2-4,15H2,1H3
InChIKeyXMTWIWSTQRVKFC-UHFFFAOYSA-N
XLogP2.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102379
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674429
ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133100614
ethyl 2-[3-(aminomethyl)-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetate
CID 133101275
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101951
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427
ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134686476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate (CID 134684866) is ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C(F)F)c(CN)c1Cl.
What is the InChIKey of ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is XMTWIWSTQRVKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N2O2/c1-2-18-8(17)3-6-5-16-10(11(13)14)7(4-15)9(6)12/h5,11H,2-4,15H2,1H3.
What are the key properties of ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 278.69 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134684866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).