2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate

C8H12F3NO3 — CID 63598108

IUPAC2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
SMILESO=C(NC1CCCOC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13)
InChIKeyIBGGGYPNLWIWHU-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.45
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate

2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate (PubChem CID 63598108) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
PubChem CID63598108
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
SMILESO=C(NC1CCCOC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13)
InChIKeyIBGGGYPNLWIWHU-UHFFFAOYSA-N
XLogP1.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-cyclobutylcarbamate
CID 63716209
2,2,2-trifluoroethyl N-(3-hydroxycyclohexyl)carbamate
CID 61068490
2,2,2-trifluoroethyl N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamate
CID 65173974
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
2,2,2-trifluoroethyl N-(2-methyloxan-4-yl)carbamate
CID 103887484
2,2,2-trifluoroethyl N-cyclopent-3-en-1-ylcarbamate
CID 115695448
[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate
CID 89421166
2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
CID 65173289
2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate
CID 104594560
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
2-amino-N-(oxan-3-yl)butanamide
CID 63361393

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate (CID 63598108) is 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate is O=C(NC1CCCOC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
The InChIKey is IBGGGYPNLWIWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate has a molecular weight of 227.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate is sourced from PubChem (CID 63598108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).