butyl N-(4,4-difluorocyclohexyl)carbamate

C11H19F2NO2 — CID 69182224

IUPACbutyl N-(4,4-difluorocyclohexyl)carbamate
SMILESCCCCOC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-2-3-8-16-10(15)14-9-4-6-11(12,13)7-5-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyVMHOMPBSXPINPL-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.09
Rot. Bonds4

About butyl N-(4,4-difluorocyclohexyl)carbamate

butyl N-(4,4-difluorocyclohexyl)carbamate (PubChem CID 69182224) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is butyl N-(4,4-difluorocyclohexyl)carbamate.

Molecular Properties

Compound Namebutyl N-(4,4-difluorocyclohexyl)carbamate
PubChem CID69182224
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Namebutyl N-(4,4-difluorocyclohexyl)carbamate
SMILESCCCCOC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-2-3-8-16-10(15)14-9-4-6-11(12,13)7-5-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyVMHOMPBSXPINPL-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4,4-difluorocyclohexyl)carbamate?
The IUPAC name of butyl N-(4,4-difluorocyclohexyl)carbamate (CID 69182224) is butyl N-(4,4-difluorocyclohexyl)carbamate.
What is the SMILES notation for butyl N-(4,4-difluorocyclohexyl)carbamate?
The canonical SMILES for butyl N-(4,4-difluorocyclohexyl)carbamate is CCCCOC(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of butyl N-(4,4-difluorocyclohexyl)carbamate?
The InChIKey is VMHOMPBSXPINPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-2-3-8-16-10(15)14-9-4-6-11(12,13)7-5-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of butyl N-(4,4-difluorocyclohexyl)carbamate?
butyl N-(4,4-difluorocyclohexyl)carbamate has a molecular weight of 235.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(4,4-difluorocyclohexyl)carbamate is sourced from PubChem (CID 69182224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).