methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate

C18H19F3N2O2 — CID 67212291

IUPACmethyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)OC)c1
InChIInChI=1S/C18H19F3N2O2/c1-3-22-10-14-8-15(18(19,20)21)4-5-16(14)13-6-12(9-23-11-13)7-17(24)25-2/h4-6,8-9,11,22H,3,7,10H2,1-2H3
InChIKeyDUNFBZTUDZQUHR-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate

methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (PubChem CID 67212291) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
PubChem CID67212291
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Namemethyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)OC)c1
InChIInChI=1S/C18H19F3N2O2/c1-3-22-10-14-8-15(18(19,20)21)4-5-16(14)13-6-12(9-23-11-13)7-17(24)25-2/h4-6,8-9,11,22H,3,7,10H2,1-2H3
InChIKeyDUNFBZTUDZQUHR-UHFFFAOYSA-N
XLogP3.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (CID 67212291) is methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is CCNCc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
The InChIKey is DUNFBZTUDZQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-3-22-10-14-8-15(18(19,20)21)4-5-16(14)13-6-12(9-23-11-13)7-17(24)25-2/h4-6,8-9,11,22H,3,7,10H2,1-2H3.
What are the key properties of methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?
methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate has a molecular weight of 352.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 67212291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).