tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate

C11H19F2NO2 — CID 71035560

IUPACtert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-8-5-4-6-11(12,13)7-8/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyLMYPQIOLHJEZIQ-QMMMGPOBSA-N
MW235.27 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate

tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate (PubChem CID 71035560) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate
PubChem CID71035560
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nametert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-8-5-4-6-11(12,13)7-8/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyLMYPQIOLHJEZIQ-QMMMGPOBSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate (CID 71035560) is tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate?
The InChIKey is LMYPQIOLHJEZIQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-8-5-4-6-11(12,13)7-8/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate?
tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate has a molecular weight of 235.27 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3,3-difluorocyclohexyl]carbamate is sourced from PubChem (CID 71035560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).