N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine

C13H20F3N — CID 115516342

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C13H20F3N/c1-9(17-6-2-5-13(14,15)16)12-8-10-3-4-11(12)7-10/h3-4,9-12,17H,2,5-8H2,1H3
InChIKeyZGZUZZVLJOTYPK-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.52
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115516342) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115516342
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C13H20F3N/c1-9(17-6-2-5-13(14,15)16)12-8-10-3-4-11(12)7-10/h3-4,9-12,17H,2,5-8H2,1H3
InChIKeyZGZUZZVLJOTYPK-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Norbornene-2-methylamine, N-cyclopropyl-
CID 204491
(Bicyclo(2.2.1)hept-5-en-2-ylmethyl)(propan-2-yl)amine
CID 43225117
{Bicyclo[2.2.1]hept-5-en-2-ylmethyl}(butyl)amine
CID 19753053
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(tert-butyl)amine
CID 43754984
N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 58455765
cis-(1R,2R)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylcyclopentan-1-amine
CID 89089180
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-diethylpyrrolidine
CID 123310293
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-dimethylpyrrolidine
CID 123882757
1-[4-(3-fluorobut-1-enyl)-2-methylcyclopentyl]-N,4-dimethylpentan-1-amine
CID 139394930
2-[6-Methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 164035448
5-(2-Fluoro-2-methylpropyl)-3-azatricyclo[5.2.1.02,6]dec-8-ene
CID 174298806
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(propyl)amine
CID 14921525

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 115516342) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine is CC(NCCCC(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is ZGZUZZVLJOTYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-9(17-6-2-5-13(14,15)16)12-8-10-3-4-11(12)7-10/h3-4,9-12,17H,2,5-8H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 247.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115516342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).