butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate

C11H19F2NO3 — CID 86656431

IUPACbutyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
SMILESCCCCOC(=O)N[C@@H]1CCCC(F)(F)[C@H]1O
InChIInChI=1S/C11H19F2NO3/c1-2-3-7-17-10(16)14-8-5-4-6-11(12,13)9(8)15/h8-9,15H,2-7H2,1H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyGAGGLWUXEHZSTD-BDAKNGLRSA-N
MW251.27 g/mol
LogP2.06
Rot. Bonds4

About butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate

butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate (PubChem CID 86656431) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
PubChem CID86656431
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Namebutyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
SMILESCCCCOC(=O)N[C@@H]1CCCC(F)(F)[C@H]1O
InChIInChI=1S/C11H19F2NO3/c1-2-3-7-17-10(16)14-8-5-4-6-11(12,13)9(8)15/h8-9,15H,2-7H2,1H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyGAGGLWUXEHZSTD-BDAKNGLRSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
The IUPAC name of butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate (CID 86656431) is butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate is CCCCOC(=O)N[C@@H]1CCCC(F)(F)[C@H]1O.
What is the InChIKey of butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
The InChIKey is GAGGLWUXEHZSTD-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-2-3-7-17-10(16)14-8-5-4-6-11(12,13)9(8)15/h8-9,15H,2-7H2,1H3,(H,14,16)/t8-,9+/m1/s1.
What are the key properties of butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate has a molecular weight of 251.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 86656431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).