3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine

C12H14F3N — CID 162618689

IUPAC3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine
SMILESFC(F)(F)C1=CCC(C2C=NC=CC2)CC1
InChIInChI=1S/C12H14F3N/c13-12(14,15)11-5-3-9(4-6-11)10-2-1-7-16-8-10/h1,5,7-10H,2-4,6H2
InChIKeyPNSALKWDJWAHPE-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.88
Rot. Bonds1

About 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine

3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine (PubChem CID 162618689) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine
PubChem CID162618689
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine
SMILESFC(F)(F)C1=CCC(C2C=NC=CC2)CC1
InChIInChI=1S/C12H14F3N/c13-12(14,15)11-5-3-9(4-6-11)10-2-1-7-16-8-10/h1,5,7-10H,2-4,6H2
InChIKeyPNSALKWDJWAHPE-UHFFFAOYSA-N
XLogP3.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine?
The IUPAC name of 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine (CID 162618689) is 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine.
What is the SMILES notation for 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine?
The canonical SMILES for 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine is FC(F)(F)C1=CCC(C2C=NC=CC2)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine?
The InChIKey is PNSALKWDJWAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-12(14,15)11-5-3-9(4-6-11)10-2-1-7-16-8-10/h1,5,7-10H,2-4,6H2.
What are the key properties of 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine?
3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine has a molecular weight of 229.24 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-3,4-dihydropyridine is sourced from PubChem (CID 162618689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).