(1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane

C14H24FN — CID 171590803

IUPAC(1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)/C=C/C1[C@@H]2CC[C@@H](C2)N1CCF
InChIInChI=1S/C14H24FN/c1-14(2,3)7-6-13-11-4-5-12(10-11)16(13)9-8-15/h6-7,11-13H,4-5,8-10H2,1-3H3/b7-6+/t11-,12+,13?/m1/s1
InChIKeyIFWYTPBDDSVZDU-XAKHAUDUSA-N
MW225.35 g/mol
LogP3.41
Rot. Bonds3

About (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane

(1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 171590803) has the molecular formula C14H24FN and a molecular weight of 225.35 g/mol. Its IUPAC name is (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID171590803
Molecular FormulaC14H24FN
Molecular Weight225.35 g/mol
Exact Mass225.19
IUPAC Name(1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)/C=C/C1[C@@H]2CC[C@@H](C2)N1CCF
InChIInChI=1S/C14H24FN/c1-14(2,3)7-6-13-11-4-5-12(10-11)16(13)9-8-15/h6-7,11-13H,4-5,8-10H2,1-3H3/b7-6+/t11-,12+,13?/m1/s1
InChIKeyIFWYTPBDDSVZDU-XAKHAUDUSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane (CID 171590803) is (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane is CC(C)(C)/C=C/C1[C@@H]2CC[C@@H](C2)N1CCF.
What is the InChIKey of (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is IFWYTPBDDSVZDU-XAKHAUDUSA-N. The full InChI is InChI=1S/C14H24FN/c1-14(2,3)7-6-13-11-4-5-12(10-11)16(13)9-8-15/h6-7,11-13H,4-5,8-10H2,1-3H3/b7-6+/t11-,12+,13?/m1/s1.
What are the key properties of (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane?
(1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 225.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(E)-3,3-dimethylbut-1-enyl]-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171590803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).