ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine

C16H18F3NO — CID 176691100

IUPACethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine
SMILESCC.Cc1cccc(OCc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C14H12F3NO.C2H6/c1-10-3-2-4-13(7-10)19-9-12-6-5-11(8-18-12)14(15,16)17;1-2/h2-8H,9H2,1H3;1-2H3
InChIKeyKLJAPDKVAJXZBU-UHFFFAOYSA-N
MW297.32 g/mol
LogP5.01
Rot. Bonds3

About ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine

ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine (PubChem CID 176691100) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nameethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine
PubChem CID176691100
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Nameethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine
SMILESCC.Cc1cccc(OCc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C14H12F3NO.C2H6/c1-10-3-2-4-13(7-10)19-9-12-6-5-11(8-18-12)14(15,16)17;1-2/h2-8H,9H2,1H3;1-2H3
InChIKeyKLJAPDKVAJXZBU-UHFFFAOYSA-N
XLogP5.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine (CID 176691100) is ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine is CC.Cc1cccc(OCc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is KLJAPDKVAJXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO.C2H6/c1-10-3-2-4-13(7-10)19-9-12-6-5-11(8-18-12)14(15,16)17;1-2/h2-8H,9H2,1H3;1-2H3.
What are the key properties of ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine?
ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 297.32 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 176691100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).