1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

C16H25F3N2 — CID 60856332

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)C1CC2C=CC1C2
InChIInChI=1S/C16H25F3N2/c1-11(15-7-12-2-3-14(15)6-12)20-8-13-4-5-21(9-13)10-16(17,18)19/h2-3,11-15,20H,4-10H2,1H3
InChIKeyIRENHHVYAQOUOQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 60856332) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID60856332
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)C1CC2C=CC1C2
InChIInChI=1S/C16H25F3N2/c1-11(15-7-12-2-3-14(15)6-12)20-8-13-4-5-21(9-13)10-16(17,18)19/h2-3,11-15,20H,4-10H2,1H3
InChIKeyIRENHHVYAQOUOQ-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 58455765
5-(2-Fluoro-2-methylpropyl)-3-azatricyclo[5.2.1.02,6]dec-8-ene
CID 174298806
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 43755081
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43788019
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43788065
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43791404
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856485
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226032
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,4,4-trifluorobutan-2-amine
CID 104854700
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 105932206
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327118
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158619

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 60856332) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is CC(NCC1CCN(CC(F)(F)F)C1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is IRENHHVYAQOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-11(15-7-12-2-3-14(15)6-12)20-8-13-4-5-21(9-13)10-16(17,18)19/h2-3,11-15,20H,4-10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 302.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 60856332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).