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

C12H16F2N2O3 — CID 133085357

IUPACethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC)c(CN)c1C(F)F
InChIInChI=1S/C12H16F2N2O3/c1-3-19-10(17)4-8-11(12(13)14)7(5-15)9(18-2)6-16-8/h6,12H,3-5,15H2,1-2H3
InChIKeyDKMNCNOCPKZRLP-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.59
Rot. Bonds6

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

ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate (PubChem CID 133085357) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
PubChem CID133085357
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nameethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC)c(CN)c1C(F)F
InChIInChI=1S/C12H16F2N2O3/c1-3-19-10(17)4-8-11(12(13)14)7(5-15)9(18-2)6-16-8/h6,12H,3-5,15H2,1-2H3
InChIKeyDKMNCNOCPKZRLP-UHFFFAOYSA-N
XLogP1.59
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
CID 133100321
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]acetate
CID 133105260
ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 134685984
ethyl 2-[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668665
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104108
ethyl 2-[3-chloro-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetate
CID 134667668
ethyl 2-[4-(difluoromethyl)-3-iodo-5-methyl-2-pyridinyl]acetate
CID 133101258
2-[3-(aminomethyl)-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetic acid
CID 133085233
ethyl 2-[5-bromo-3-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134683899
[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]methanamine
CID 118841033
methyl 2-[3-(difluoromethyl)-4-fluoro-5-methoxy-2-pyridinyl]acetate
CID 133105586
ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
CID 133102073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate (CID 133085357) is ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(OC)c(CN)c1C(F)F.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The InChIKey is DKMNCNOCPKZRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-3-19-10(17)4-8-11(12(13)14)7(5-15)9(18-2)6-16-8/h6,12H,3-5,15H2,1-2H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate has a molecular weight of 274.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate is sourced from PubChem (CID 133085357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).