(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane

C12H20FN — CID 174281886

IUPAC(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane
SMILESC=C(C)C1(F)C2C[C@H]1CN(CCC)C2
InChIInChI=1S/C12H20FN/c1-4-5-14-7-10-6-11(8-14)12(10,13)9(2)3/h10-11H,2,4-8H2,1,3H3/t10-,11?,12?/m0/s1
InChIKeyQWSOCMARUBQRET-UNXYVOJBSA-N
MW197.30 g/mol
LogP2.63
Rot. Bonds3

About (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane

(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane (PubChem CID 174281886) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane
PubChem CID174281886
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane
SMILESC=C(C)C1(F)C2C[C@H]1CN(CCC)C2
InChIInChI=1S/C12H20FN/c1-4-5-14-7-10-6-11(8-14)12(10,13)9(2)3/h10-11H,2,4-8H2,1,3H3/t10-,11?,12?/m0/s1
InChIKeyQWSOCMARUBQRET-UNXYVOJBSA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.63
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 (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane (CID 174281886) is (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane is C=C(C)C1(F)C2C[C@H]1CN(CCC)C2.
What is the InChIKey of (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane?
The InChIKey is QWSOCMARUBQRET-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H20FN/c1-4-5-14-7-10-6-11(8-14)12(10,13)9(2)3/h10-11H,2,4-8H2,1,3H3/t10-,11?,12?/m0/s1.
What are the key properties of (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane?
(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane has a molecular weight of 197.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 174281886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).