(1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

C13H24FN — CID 126639487

IUPAC(1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1C(C(C)(C)C)[C@@H]2C[C@@H]2[C@@H]1CF
InChIInChI=1S/C13H24FN/c1-8(2)15-11(7-14)9-6-10(9)12(15)13(3,4)5/h8-12H,6-7H2,1-5H3/t9-,10+,11-,12?/m0/s1
InChIKeyGMYWIVAWPZMRQY-PSIUFMSWSA-N
MW213.34 g/mol
LogP3.10
Rot. Bonds2

About (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

(1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 126639487) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID126639487
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name(1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1C(C(C)(C)C)[C@@H]2C[C@@H]2[C@@H]1CF
InChIInChI=1S/C13H24FN/c1-8(2)15-11(7-14)9-6-10(9)12(15)13(3,4)5/h8-12H,6-7H2,1-5H3/t9-,10+,11-,12?/m0/s1
InChIKeyGMYWIVAWPZMRQY-PSIUFMSWSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 126639487) is (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is CC(C)N1C(C(C)(C)C)[C@@H]2C[C@@H]2[C@@H]1CF.
What is the InChIKey of (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is GMYWIVAWPZMRQY-PSIUFMSWSA-N. The full InChI is InChI=1S/C13H24FN/c1-8(2)15-11(7-14)9-6-10(9)12(15)13(3,4)5/h8-12H,6-7H2,1-5H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
(1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 213.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2-tert-butyl-4-(fluoromethyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126639487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).