2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C12H11F6NO3 — CID 4203999

IUPAC2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)C(F)(F)F)OCCOc1ccccc1
InChIInChI=1S/C12H11F6NO3/c13-11(14,15)9(12(16,17)18)19-10(20)22-7-6-21-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,20)
InChIKeySSIBXHRRNITERG-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.28
Rot. Bonds5

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

2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 4203999) has the molecular formula C12H11F6NO3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Name2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID4203999
Molecular FormulaC12H11F6NO3
Molecular Weight331.21 g/mol
Exact Mass331.06
IUPAC Name2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)C(F)(F)F)OCCOc1ccccc1
InChIInChI=1S/C12H11F6NO3/c13-11(14,15)9(12(16,17)18)19-10(20)22-7-6-21-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,20)
InChIKeySSIBXHRRNITERG-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.28
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

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CID 4944
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tert-Butyl (2-phenoxyethyl)carbamate
CID 63789556
2-(4-methoxyphenoxy)ethyl N-ethylcarbamate
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1-(4-methoxyphenoxy)propan-2-yl N-ethylcarbamate
CID 10586977
3-(4-methoxyphenoxy)propyl N-ethylcarbamate
CID 10658528
phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
CID 2729320
Ethyl (4-(3-(trifluoromethyl)phenoxy)but-2-yn-1-yl)carbamate
CID 71803020
2-Fluorophenyl isopropylcarbamate
CID 4188379
(3,5-difluorophenyl) N-propan-2-ylcarbamate
CID 102253378
(1-Methylethyl)carbamic Acid Phenyl Ester
CID 302841

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 4203999) is 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is O=C(NC(C(F)(F)F)C(F)(F)F)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is SSIBXHRRNITERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO3/c13-11(14,15)9(12(16,17)18)19-10(20)22-7-6-21-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,20).
What are the key properties of 2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 331.21 g/mol, XLogP of 3.28, 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-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 4203999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).