2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene

C27H34F4N2O3 — CID 143474202

IUPAC2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene
SMILESCCOC(C)=O.Cc1ccc(Cc2cc(F)cc(C(F)(F)F)c2)nc1.Cc1ccccc1.NCCO
InChIInChI=1S/C14H11F4N.C7H8.C4H8O2.C2H7NO/c1-9-2-3-13(19-8-9)6-10-4-11(14(16,17)18)7-12(15)5-10;1-7-5-3-2-4-6-7;1-3-6-4(2)5;3-1-2-4/h2-5,7-8H,6H2,1H3;2-6H,1H3;3H2,1-2H3;4H,1-3H2
InChIKeyBOTHCHRCMHHEMN-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.64
Rot. Bonds4

About 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene

2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene (PubChem CID 143474202) has the molecular formula C27H34F4N2O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene.

Molecular Properties

Compound Name2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene
PubChem CID143474202
Molecular FormulaC27H34F4N2O3
Molecular Weight510.57 g/mol
Exact Mass510.25
IUPAC Name2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene
SMILESCCOC(C)=O.Cc1ccc(Cc2cc(F)cc(C(F)(F)F)c2)nc1.Cc1ccccc1.NCCO
InChIInChI=1S/C14H11F4N.C7H8.C4H8O2.C2H7NO/c1-9-2-3-13(19-8-9)6-10-4-11(14(16,17)18)7-12(15)5-10;1-7-5-3-2-4-6-7;1-3-6-4(2)5;3-1-2-4/h2-5,7-8H,6H2,1H3;2-6H,1H3;3H2,1-2H3;4H,1-3H2
InChIKeyBOTHCHRCMHHEMN-UHFFFAOYSA-N
XLogP5.64
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70064729
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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene?
The IUPAC name of 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene (CID 143474202) is 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene.
What is the SMILES notation for 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene?
The canonical SMILES for 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene is CCOC(C)=O.Cc1ccc(Cc2cc(F)cc(C(F)(F)F)c2)nc1.Cc1ccccc1.NCCO.
What is the InChIKey of 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene?
The InChIKey is BOTHCHRCMHHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N.C7H8.C4H8O2.C2H7NO/c1-9-2-3-13(19-8-9)6-10-4-11(14(16,17)18)7-12(15)5-10;1-7-5-3-2-4-6-7;1-3-6-4(2)5;3-1-2-4/h2-5,7-8H,6H2,1H3;2-6H,1H3;3H2,1-2H3;4H,1-3H2.
What are the key properties of 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene?
2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene has a molecular weight of 510.57 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;ethyl acetate;2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methylpyridine;toluene is sourced from PubChem (CID 143474202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).