N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine

C12H17F4N — CID 114169036

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCC(NCC(F)(F)C(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H17F4N/c1-7(17-6-12(15,16)11(13)14)10-5-8-2-3-9(10)4-8/h2-3,7-11,17H,4-6H2,1H3
InChIKeyZVJCTZWGGCMUQZ-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.08
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 114169036) has the molecular formula C12H17F4N and a molecular weight of 251.27 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID114169036
Molecular FormulaC12H17F4N
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCC(NCC(F)(F)C(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H17F4N/c1-7(17-6-12(15,16)11(13)14)10-5-8-2-3-9(10)4-8/h2-3,7-11,17H,4-6H2,1H3
InChIKeyZVJCTZWGGCMUQZ-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
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
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(propyl)amine
CID 14921525
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2,2-trifluoroethanamine
CID 43225272
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 43755081
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43788014

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine (CID 114169036) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine is CC(NCC(F)(F)C(F)F)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is ZVJCTZWGGCMUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N/c1-7(17-6-12(15,16)11(13)14)10-5-8-2-3-9(10)4-8/h2-3,7-11,17H,4-6H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 251.27 g/mol, XLogP of 3.08, 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]-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 114169036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).