[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate

C13H21F2NO3 — CID 23237284

IUPAC[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(=C(F)F)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H21F2NO3/c1-3-16(4-2)13(18)19-11(12(14)15)9-7-5-6-8-10(9)17/h9-10,17H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDQZWVQSMGXRLQS-NXEZZACHSA-N
MW277.31 g/mol
LogP3.12
Rot. Bonds4

About [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate

[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate (PubChem CID 23237284) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate
PubChem CID23237284
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(=C(F)F)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H21F2NO3/c1-3-16(4-2)13(18)19-11(12(14)15)9-7-5-6-8-10(9)17/h9-10,17H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDQZWVQSMGXRLQS-NXEZZACHSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate?
The IUPAC name of [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate (CID 23237284) is [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate.
What is the SMILES notation for [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate?
The canonical SMILES for [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate is CCN(CC)C(=O)OC(=C(F)F)[C@@H]1CCCC[C@H]1O.
What is the InChIKey of [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate?
The InChIKey is DQZWVQSMGXRLQS-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-3-16(4-2)13(18)19-11(12(14)15)9-7-5-6-8-10(9)17/h9-10,17H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate?
[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate has a molecular weight of 277.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate is sourced from PubChem (CID 23237284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).