(1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane

C12H21F2N — CID 153298360

IUPAC(1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@@]2(C(F)CF)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C12H21F2N/c1-8-5-12(9(14)7-13)6-10(12)15(8)11(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9?,10-,12+/m1/s1
InChIKeyRXLXTTPOUZRXFU-TXEWYVELSA-N
MW217.30 g/mol
LogP2.95
Rot. Bonds2

About (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane

(1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane (PubChem CID 153298360) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
PubChem CID153298360
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name(1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@@]2(C(F)CF)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C12H21F2N/c1-8-5-12(9(14)7-13)6-10(12)15(8)11(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9?,10-,12+/m1/s1
InChIKeyRXLXTTPOUZRXFU-TXEWYVELSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane (CID 153298360) is (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane is C[C@@H]1C[C@@]2(C(F)CF)C[C@H]2N1C(C)(C)C.
What is the InChIKey of (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is RXLXTTPOUZRXFU-TXEWYVELSA-N. The full InChI is InChI=1S/C12H21F2N/c1-8-5-12(9(14)7-13)6-10(12)15(8)11(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9?,10-,12+/m1/s1.
What are the key properties of (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
(1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 217.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-2-tert-butyl-5-(1,2-difluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 153298360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).