[1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate

C13H23F2NO3 — CID 174764516

IUPAC[1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CO)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c1-12(2,3)16-11(18)19-10(8-17)9-4-6-13(14,15)7-5-9/h9-10,17H,4-8H2,1-3H3,(H,16,18)
InChIKeyZPKMMMPCHRNUBO-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.70
Rot. Bonds3

About [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate

[1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate (PubChem CID 174764516) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate
PubChem CID174764516
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Name[1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CO)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c1-12(2,3)16-11(18)19-10(8-17)9-4-6-13(14,15)7-5-9/h9-10,17H,4-8H2,1-3H3,(H,16,18)
InChIKeyZPKMMMPCHRNUBO-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate?
The IUPAC name of [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate (CID 174764516) is [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate?
The canonical SMILES for [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CO)C1CCC(F)(F)CC1.
What is the InChIKey of [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate?
The InChIKey is ZPKMMMPCHRNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-12(2,3)16-11(18)19-10(8-17)9-4-6-13(14,15)7-5-9/h9-10,17H,4-8H2,1-3H3,(H,16,18).
What are the key properties of [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate?
[1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate has a molecular weight of 279.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-difluorocyclohexyl)-2-hydroxyethyl] N-tert-butylcarbamate is sourced from PubChem (CID 174764516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).