[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

C12H17F6NO2 — CID 6936704

IUPAC[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESC[C@H]1CCCC[C@@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO2/c1-7-5-3-4-6-8(7)21-9(20)19-10(2,11(13,14)15)12(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,20)/t7-,8-/m0/s1
InChIKeyJQKNIVJILBHMFB-YUMQZZPRSA-N
MW321.26 g/mol
LogP4.17
Rot. Bonds2

About [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (PubChem CID 6936704) has the molecular formula C12H17F6NO2 and a molecular weight of 321.26 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
PubChem CID6936704
Molecular FormulaC12H17F6NO2
Molecular Weight321.26 g/mol
Exact Mass321.12
IUPAC Name[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESC[C@H]1CCCC[C@@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO2/c1-7-5-3-4-6-8(7)21-9(20)19-10(2,11(13,14)15)12(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,20)/t7-,8-/m0/s1
InChIKeyJQKNIVJILBHMFB-YUMQZZPRSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (CID 6936704) is [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is C[C@H]1CCCC[C@@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is JQKNIVJILBHMFB-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17F6NO2/c1-7-5-3-4-6-8(7)21-9(20)19-10(2,11(13,14)15)12(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,20)/t7-,8-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
[(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 321.26 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclohexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 6936704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).