2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

C13H13F6NO3 — CID 4528160

IUPAC2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC(NC(=O)OCCOc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-11(12(14,15)16,13(17,18)19)20-10(21)23-8-7-22-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,20,21)
InChIKeyBQFSSHGDVHROLH-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.67
Rot. Bonds5

About 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (PubChem CID 4528160) has the molecular formula C13H13F6NO3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
PubChem CID4528160
Molecular FormulaC13H13F6NO3
Molecular Weight345.24 g/mol
Exact Mass345.08
IUPAC Name2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC(NC(=O)OCCOc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-11(12(14,15)16,13(17,18)19)20-10(21)23-8-7-22-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,20,21)
InChIKeyBQFSSHGDVHROLH-UHFFFAOYSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
CID 2729320
Phenyl tert-butylcarbamate
CID 2817207
2-Phenoxyethyl methylcarbamate
CID 308069
ethyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540518
2-Phenoxyethyl N-[1,1-bis(trifluoromethyl)propyl]carbamate
CID 4152444
methyl N-(2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl)carbamate
CID 4157488
2-Phenoxyethyl (1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 4203999
[4-(2,2,2-Trifluoroethoxy)phenyl] carbamate
CID 18703585
[4-(2,2,3,3-Tetrafluoropropoxy)phenyl] carbamate
CID 18703589
[4-(2,2,3,3,3-Pentafluoropropoxy)phenyl] carbamate
CID 18703596
tert-butyl N-[2-(2,4-difluorophenoxy)ethyl]carbamate
CID 53832888
N-(1,2,2,2-tetrafluoro-1-phenoxyethyl)acetamide
CID 57314645

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (CID 4528160) is 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is CC(NC(=O)OCCOc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is BQFSSHGDVHROLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO3/c1-11(12(14,15)16,13(17,18)19)20-10(21)23-8-7-22-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,20,21).
What are the key properties of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 345.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 4528160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).