5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine

C9H12F3N — CID 166850801

IUPAC5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine
SMILESCC(C)C1=CN=CC(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N/c1-6(2)7-3-8(5-13-4-7)9(10,11)12/h4-6,8H,3H2,1-2H3
InChIKeyXWKBBXKRSNBKNJ-UHFFFAOYSA-N
MW191.20 g/mol
LogP3.18
Rot. Bonds1

About 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine

5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine (PubChem CID 166850801) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine
PubChem CID166850801
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine
SMILESCC(C)C1=CN=CC(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N/c1-6(2)7-3-8(5-13-4-7)9(10,11)12/h4-6,8H,3H2,1-2H3
InChIKeyXWKBBXKRSNBKNJ-UHFFFAOYSA-N
XLogP3.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine?
The IUPAC name of 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine (CID 166850801) is 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine.
What is the SMILES notation for 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine?
The canonical SMILES for 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine is CC(C)C1=CN=CC(C(F)(F)F)C1.
What is the InChIKey of 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine?
The InChIKey is XWKBBXKRSNBKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-6(2)7-3-8(5-13-4-7)9(10,11)12/h4-6,8H,3H2,1-2H3.
What are the key properties of 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine?
5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine has a molecular weight of 191.20 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine is sourced from PubChem (CID 166850801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).