4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine

C12H18F3N — CID 134216099

IUPAC4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine
SMILESCC(C)(C)C1C=CN=C(CCC(F)(F)F)C1
InChIInChI=1S/C12H18F3N/c1-11(2,3)9-5-7-16-10(8-9)4-6-12(13,14)15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyBXXYWJJEKVTADY-UHFFFAOYSA-N
MW233.28 g/mol
LogP4.35
Rot. Bonds2

About 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine

4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine (PubChem CID 134216099) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine
PubChem CID134216099
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine
SMILESCC(C)(C)C1C=CN=C(CCC(F)(F)F)C1
InChIInChI=1S/C12H18F3N/c1-11(2,3)9-5-7-16-10(8-9)4-6-12(13,14)15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyBXXYWJJEKVTADY-UHFFFAOYSA-N
XLogP4.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine?
The IUPAC name of 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine (CID 134216099) is 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine.
What is the SMILES notation for 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine?
The canonical SMILES for 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine is CC(C)(C)C1C=CN=C(CCC(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine?
The InChIKey is BXXYWJJEKVTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N/c1-11(2,3)9-5-7-16-10(8-9)4-6-12(13,14)15/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine?
4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine has a molecular weight of 233.28 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine is sourced from PubChem (CID 134216099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).