3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine

C14H21F3N2 — CID 114490152

IUPAC3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1CN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)11-3-5-19(6-4-11)8-12-9-1-2-10(7-9)13(12)18/h3,9-10,12-13H,1-2,4-8,18H2
InChIKeyZGBUSPKAFWGVTJ-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.55
Rot. Bonds2

About 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine

3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 114490152) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID114490152
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1CN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)11-3-5-19(6-4-11)8-12-9-1-2-10(7-9)13(12)18/h3,9-10,12-13H,1-2,4-8,18H2
InChIKeyZGBUSPKAFWGVTJ-UHFFFAOYSA-N
XLogP2.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine (CID 114490152) is 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine is NC1C2CCC(C2)C1CN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is ZGBUSPKAFWGVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c15-14(16,17)11-3-5-19(6-4-11)8-12-9-1-2-10(7-9)13(12)18/h3,9-10,12-13H,1-2,4-8,18H2.
What are the key properties of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 274.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 114490152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).