ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate

C6H5F6NO2 — CID 2779778

IUPACethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
SMILESCCOC(=O)N=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO2/c1-2-15-4(14)13-3(5(7,8)9)6(10,11)12/h2H2,1H3
InChIKeyHRXXRHLTFHWCCM-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.71
Rot. Bonds1

About ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate

ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate (PubChem CID 2779778) has the molecular formula C6H5F6NO2 and a molecular weight of 237.10 g/mol. Its IUPAC name is ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
PubChem CID2779778
Molecular FormulaC6H5F6NO2
Molecular Weight237.10 g/mol
Exact Mass237.02
IUPAC Nameethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
SMILESCCOC(=O)N=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO2/c1-2-15-4(14)13-3(5(7,8)9)6(10,11)12/h2H2,1H3
InChIKeyHRXXRHLTFHWCCM-UHFFFAOYSA-N
XLogP2.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
The IUPAC name of ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate (CID 2779778) is ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate.
What is the SMILES notation for ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
The canonical SMILES for ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate is CCOC(=O)N=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
The InChIKey is HRXXRHLTFHWCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NO2/c1-2-15-4(14)13-3(5(7,8)9)6(10,11)12/h2H2,1H3.
What are the key properties of ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate has a molecular weight of 237.10 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate is sourced from PubChem (CID 2779778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).