3-heptan-3-yl-5-(trifluoromethyl)pyridine

C13H18F3N — CID 137443889

IUPAC3-heptan-3-yl-5-(trifluoromethyl)pyridine
SMILESCCCCC(CC)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N/c1-3-5-6-10(4-2)11-7-12(9-17-8-11)13(14,15)16/h7-10H,3-6H2,1-2H3
InChIKeyVHJMXEDWZMENNY-UHFFFAOYSA-N
MW245.29 g/mol
LogP4.78
Rot. Bonds5

About 3-heptan-3-yl-5-(trifluoromethyl)pyridine

3-heptan-3-yl-5-(trifluoromethyl)pyridine (PubChem CID 137443889) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-heptan-3-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-heptan-3-yl-5-(trifluoromethyl)pyridine
PubChem CID137443889
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name3-heptan-3-yl-5-(trifluoromethyl)pyridine
SMILESCCCCC(CC)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N/c1-3-5-6-10(4-2)11-7-12(9-17-8-11)13(14,15)16/h7-10H,3-6H2,1-2H3
InChIKeyVHJMXEDWZMENNY-UHFFFAOYSA-N
XLogP4.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-heptan-3-yl-5-(trifluoromethyl)pyridine (CID 137443889) is 3-heptan-3-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-heptan-3-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-heptan-3-yl-5-(trifluoromethyl)pyridine is CCCCC(CC)c1cncc(C(F)(F)F)c1.
What is the InChIKey of 3-heptan-3-yl-5-(trifluoromethyl)pyridine?
The InChIKey is VHJMXEDWZMENNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-3-5-6-10(4-2)11-7-12(9-17-8-11)13(14,15)16/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-heptan-3-yl-5-(trifluoromethyl)pyridine?
3-heptan-3-yl-5-(trifluoromethyl)pyridine has a molecular weight of 245.29 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 137443889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).