[4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate

C17H18ClF3N2O4 — CID 67246780

IUPAC[4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.COc1cc(CN)ccc1-c1cc(Cl)cnc1OC
InChIInChI=1S/C14H15ClN2O2.C3H3F3O2/c1-18-13-5-9(7-16)3-4-11(13)12-6-10(15)8-17-14(12)19-2;1-2(7)8-3(4,5)6/h3-6,8H,7,16H2,1-2H3;1H3
InChIKeyVKCHTFGSILPCOS-UHFFFAOYSA-N
MW406.79 g/mol
LogP3.95
Rot. Bonds4

About [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate

[4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate (PubChem CID 67246780) has the molecular formula C17H18ClF3N2O4 and a molecular weight of 406.79 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate
PubChem CID67246780
Molecular FormulaC17H18ClF3N2O4
Molecular Weight406.79 g/mol
Exact Mass406.09
IUPAC Name[4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.COc1cc(CN)ccc1-c1cc(Cl)cnc1OC
InChIInChI=1S/C14H15ClN2O2.C3H3F3O2/c1-18-13-5-9(7-16)3-4-11(13)12-6-10(15)8-17-14(12)19-2;1-2(7)8-3(4,5)6/h3-6,8H,7,16H2,1-2H3;1H3
InChIKeyVKCHTFGSILPCOS-UHFFFAOYSA-N
XLogP3.95
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate?
The IUPAC name of [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate (CID 67246780) is [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate.
What is the SMILES notation for [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate?
The canonical SMILES for [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate is CC(=O)OC(F)(F)F.COc1cc(CN)ccc1-c1cc(Cl)cnc1OC.
What is the InChIKey of [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate?
The InChIKey is VKCHTFGSILPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.C3H3F3O2/c1-18-13-5-9(7-16)3-4-11(13)12-6-10(15)8-17-14(12)19-2;1-2(7)8-3(4,5)6/h3-6,8H,7,16H2,1-2H3;1H3.
What are the key properties of [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate?
[4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate has a molecular weight of 406.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methoxy-3-pyridinyl)-3-methoxyphenyl]methanamine;trifluoromethyl acetate is sourced from PubChem (CID 67246780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).