tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate

C12H21F2NO3 — CID 86708994

IUPACtert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(F)(F)C[C@@H]1CO
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15-9-4-5-12(13,14)6-8(9)7-16/h8-9,16H,4-7H2,1-3H3,(H,15,17)/t8-,9+/m1/s1
InChIKeyGCRDRWCZXFQFHV-BDAKNGLRSA-N
MW265.30 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate

tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate (PubChem CID 86708994) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate
PubChem CID86708994
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nametert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(F)(F)C[C@@H]1CO
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15-9-4-5-12(13,14)6-8(9)7-16/h8-9,16H,4-7H2,1-3H3,(H,15,17)/t8-,9+/m1/s1
InChIKeyGCRDRWCZXFQFHV-BDAKNGLRSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate (CID 86708994) is tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC(F)(F)C[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
The InChIKey is GCRDRWCZXFQFHV-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15-9-4-5-12(13,14)6-8(9)7-16/h8-9,16H,4-7H2,1-3H3,(H,15,17)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate has a molecular weight of 265.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 86708994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).