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

C12H13F5N2O2 — CID 133084760

IUPACethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CN)cc(C(F)F)nc1C(F)(F)F
InChIInChI=1S/C12H13F5N2O2/c1-2-21-9(20)4-7-6(5-18)3-8(11(13)14)19-10(7)12(15,16)17/h3,11H,2,4-5,18H2,1H3
InChIKeyPLRABUGJQUEMDN-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.60
Rot. Bonds5

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

ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133084760) has the molecular formula C12H13F5N2O2 and a molecular weight of 312.24 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133084760
Molecular FormulaC12H13F5N2O2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CN)cc(C(F)F)nc1C(F)(F)F
InChIInChI=1S/C12H13F5N2O2/c1-2-21-9(20)4-7-6(5-18)3-8(11(13)14)19-10(7)12(15,16)17/h3,11H,2,4-5,18H2,1H3
InChIKeyPLRABUGJQUEMDN-UHFFFAOYSA-N
XLogP2.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 133085366
ethyl 2-[6-(difluoromethyl)-4-fluoro-2-methyl-3-pyridinyl]acetate
CID 133104991
4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 118824321
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-[2,4-diamino-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684334
ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100169
ethyl 2-[6-(difluoromethyl)-2-fluoro-4-methoxy-3-pyridinyl]acetate
CID 133105470
methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134667557
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029313
[6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)-4-pyridinyl]methanamine
CID 130086829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate (CID 133084760) is ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1c(CN)cc(C(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is PLRABUGJQUEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O2/c1-2-21-9(20)4-7-6(5-18)3-8(11(13)14)19-10(7)12(15,16)17/h3,11H,2,4-5,18H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 312.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).