ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate

C6H7F6NO3 — CID 3573557

IUPACethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
SMILESCCOC(=O)NC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6NO3/c1-2-16-3(14)13-4(15,5(7,8)9)6(10,11)12/h15H,2H2,1H3,(H,13,14)
InChIKeyOMSFMICCMNQCMY-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.55
Rot. Bonds2

About ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate

ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate (PubChem CID 3573557) has the molecular formula C6H7F6NO3 and a molecular weight of 255.11 g/mol. Its IUPAC name is ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
PubChem CID3573557
Molecular FormulaC6H7F6NO3
Molecular Weight255.11 g/mol
Exact Mass255.03
IUPAC Nameethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
SMILESCCOC(=O)NC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6NO3/c1-2-16-3(14)13-4(15,5(7,8)9)6(10,11)12/h15H,2H2,1H3,(H,13,14)
InChIKeyOMSFMICCMNQCMY-UHFFFAOYSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate?
The IUPAC name of ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate (CID 3573557) is ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate?
The canonical SMILES for ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate is CCOC(=O)NC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate?
The InChIKey is OMSFMICCMNQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO3/c1-2-16-3(14)13-4(15,5(7,8)9)6(10,11)12/h15H,2H2,1H3,(H,13,14).
What are the key properties of ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate?
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate has a molecular weight of 255.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 3573557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).