ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate

C13H13F6NO3 — CID 653465

IUPACethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO3/c1-3-23-10(21)20(2)9-6-4-8(5-7-9)11(22,12(14,15)16)13(17,18)19/h4-7,22H,3H2,1-2H3
InChIKeyLSNZNFBOKKDMSU-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.59
Rot. Bonds3

About ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate

ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate (PubChem CID 653465) has the molecular formula C13H13F6NO3 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
PubChem CID653465
Molecular FormulaC13H13F6NO3
Molecular Weight345.24 g/mol
Exact Mass345.08
IUPAC Nameethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO3/c1-3-23-10(21)20(2)9-6-4-8(5-7-9)11(22,12(14,15)16)13(17,18)19/h4-7,22H,3H2,1-2H3
InChIKeyLSNZNFBOKKDMSU-UHFFFAOYSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)acetamide
CID 2323445
Isobutyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl(methyl)carbamate
CID 645748
N-ethyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 9924885
N-butyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10110611
N-butyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 10114592
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid methylester
CID 10160614
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-hexylmorpholine-4-carboxamide
CID 10161428
{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}acetic acid methyl ester
CID 10179150
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-pentylmorpholine-4-carboxamide
CID 10181847
N-propyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10270539
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-propylmorpholine-4-carboxamide
CID 10273201
N-butyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10274153

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate (CID 653465) is ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate is CCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is LSNZNFBOKKDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO3/c1-3-23-10(21)20(2)9-6-4-8(5-7-9)11(22,12(14,15)16)13(17,18)19/h4-7,22H,3H2,1-2H3.
What are the key properties of ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 345.24 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 653465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).