(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane

C52H90F12N6O2 — CID 165078019

IUPAC(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane
SMILESCC(C)N1C2CCC(OC2)[C@@H]1C(F)(F)F.CC(C)N1C2CCC(OC2)[C@H]1C(F)(F)F.CC(C)N1CC2CC2[C@@H]1C(F)(F)F.CC(C)N1CC2CC2[C@H]1C(F)(F)F.CC(C)N1CC[C@@H]1C.CC(C)N1CC[C@H]1C
InChIInChI=1S/2C10H16F3NO.2C9H14F3N.2C7H15N/c2*1-6(2)14-7-3-4-8(15-5-7)9(14)10(11,12)13;2*1-5(2)13-4-6-3-7(6)8(13)9(10,11)12;2*1-6(2)8-5-4-7(8)3/h2*6-9H,3-5H2,1-2H3;2*5-8H,3-4H2,1-2H3;2*6-7H,4-5H2,1-3H3/t2*7?,8?,9-;2*6?,7?,8-;2*7-/m101010/s1
InChIKeyUQIYWWYPQBTKCE-PBRYSDSXSA-N
MW1059.31 g/mol
LogP11.91
Rot. Bonds6

About (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane

(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane (PubChem CID 165078019) has the molecular formula C52H90F12N6O2 and a molecular weight of 1059.31 g/mol. Its IUPAC name is (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane
PubChem CID165078019
Molecular FormulaC52H90F12N6O2
Molecular Weight1059.31 g/mol
Exact Mass1058.69
IUPAC Name(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane
SMILESCC(C)N1C2CCC(OC2)[C@@H]1C(F)(F)F.CC(C)N1C2CCC(OC2)[C@H]1C(F)(F)F.CC(C)N1CC2CC2[C@@H]1C(F)(F)F.CC(C)N1CC2CC2[C@H]1C(F)(F)F.CC(C)N1CC[C@@H]1C.CC(C)N1CC[C@H]1C
InChIInChI=1S/2C10H16F3NO.2C9H14F3N.2C7H15N/c2*1-6(2)14-7-3-4-8(15-5-7)9(14)10(11,12)13;2*1-5(2)13-4-6-3-7(6)8(13)9(10,11)12;2*1-6(2)8-5-4-7(8)3/h2*6-9H,3-5H2,1-2H3;2*5-8H,3-4H2,1-2H3;2*6-7H,4-5H2,1-3H3/t2*7?,8?,9-;2*6?,7?,8-;2*7-/m101010/s1
InChIKeyUQIYWWYPQBTKCE-PBRYSDSXSA-N
XLogP11.91
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.31
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane?
The IUPAC name of (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane (CID 165078019) is (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane is CC(C)N1C2CCC(OC2)[C@@H]1C(F)(F)F.CC(C)N1C2CCC(OC2)[C@H]1C(F)(F)F.CC(C)N1CC2CC2[C@@H]1C(F)(F)F.CC(C)N1CC2CC2[C@H]1C(F)(F)F.CC(C)N1CC[C@@H]1C.CC(C)N1CC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane?
The InChIKey is UQIYWWYPQBTKCE-PBRYSDSXSA-N. The full InChI is InChI=1S/2C10H16F3NO.2C9H14F3N.2C7H15N/c2*1-6(2)14-7-3-4-8(15-5-7)9(14)10(11,12)13;2*1-5(2)13-4-6-3-7(6)8(13)9(10,11)12;2*1-6(2)8-5-4-7(8)3/h2*6-9H,3-5H2,1-2H3;2*5-8H,3-4H2,1-2H3;2*6-7H,4-5H2,1-3H3/t2*7?,8?,9-;2*6?,7?,8-;2*7-/m101010/s1.
What are the key properties of (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane?
(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane has a molecular weight of 1059.31 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(2R)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(2S)-3-propan-2-yl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane;(6S)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-5-propan-2-yl-6-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.2]octane is sourced from PubChem (CID 165078019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).