methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate

C11H19F2NO3 — CID 123850783

IUPACmethyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate
SMILESCOCC(NC(=O)OC)C1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO3/c1-16-7-9(14-10(15)17-2)8-3-5-11(12,13)6-4-8/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyKJRPVOPZKMTBND-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.18
Rot. Bonds4

About methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate

methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate (PubChem CID 123850783) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate
PubChem CID123850783
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Namemethyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate
SMILESCOCC(NC(=O)OC)C1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO3/c1-16-7-9(14-10(15)17-2)8-3-5-11(12,13)6-4-8/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyKJRPVOPZKMTBND-UHFFFAOYSA-N
XLogP2.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate?
The IUPAC name of methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate (CID 123850783) is methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate.
What is the SMILES notation for methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate?
The canonical SMILES for methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate is COCC(NC(=O)OC)C1CCC(F)(F)CC1.
What is the InChIKey of methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate?
The InChIKey is KJRPVOPZKMTBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-16-7-9(14-10(15)17-2)8-3-5-11(12,13)6-4-8/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate?
methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate has a molecular weight of 251.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4,4-difluorocyclohexyl)-2-methoxyethyl]carbamate is sourced from PubChem (CID 123850783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).