2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine

C16H19F3N2 — CID 146490009

IUPAC2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine
SMILESC=C(CN)CC1C=CC=C1C1=CNC(C)C(C(F)(F)F)=C1
InChIInChI=1S/C16H19F3N2/c1-10(8-20)6-12-4-3-5-14(12)13-7-15(16(17,18)19)11(2)21-9-13/h3-5,7,9,11-12,21H,1,6,8,20H2,2H3
InChIKeyQQYNCTKYBRKPIK-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.37
Rot. Bonds4

About 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine

2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine (PubChem CID 146490009) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine
PubChem CID146490009
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine
SMILESC=C(CN)CC1C=CC=C1C1=CNC(C)C(C(F)(F)F)=C1
InChIInChI=1S/C16H19F3N2/c1-10(8-20)6-12-4-3-5-14(12)13-7-15(16(17,18)19)11(2)21-9-13/h3-5,7,9,11-12,21H,1,6,8,20H2,2H3
InChIKeyQQYNCTKYBRKPIK-UHFFFAOYSA-N
XLogP3.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
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 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine?
The IUPAC name of 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine (CID 146490009) is 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine is C=C(CN)CC1C=CC=C1C1=CNC(C)C(C(F)(F)F)=C1.
What is the InChIKey of 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine?
The InChIKey is QQYNCTKYBRKPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-10(8-20)6-12-4-3-5-14(12)13-7-15(16(17,18)19)11(2)21-9-13/h3-5,7,9,11-12,21H,1,6,8,20H2,2H3.
What are the key properties of 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine?
2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine has a molecular weight of 296.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146490009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).