tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine

C15H28F6N2O4 — CID 159350042

IUPACtert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine
SMILESCCOC(CN)C(F)(F)F.CCOC(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H18F3NO3.C5H10F3NO/c1-5-16-7(10(11,12)13)6-14-8(15)17-9(2,3)4;1-2-10-4(3-9)5(6,7)8/h7H,5-6H2,1-4H3,(H,14,15);4H,2-3,9H2,1H3
InChIKeyLHFBFCGBEVTNHK-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine

tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine (PubChem CID 159350042) has the molecular formula C15H28F6N2O4 and a molecular weight of 414.39 g/mol. Its IUPAC name is tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Nametert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine
PubChem CID159350042
Molecular FormulaC15H28F6N2O4
Molecular Weight414.39 g/mol
Exact Mass414.20
IUPAC Nametert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine
SMILESCCOC(CN)C(F)(F)F.CCOC(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H18F3NO3.C5H10F3NO/c1-5-16-7(10(11,12)13)6-14-8(15)17-9(2,3)4;1-2-10-4(3-9)5(6,7)8/h7H,5-6H2,1-4H3,(H,14,15);4H,2-3,9H2,1H3
InChIKeyLHFBFCGBEVTNHK-UHFFFAOYSA-N
XLogP3.39
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine?
The IUPAC name of tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine (CID 159350042) is tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine is CCOC(CN)C(F)(F)F.CCOC(CNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine?
The InChIKey is LHFBFCGBEVTNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3.C5H10F3NO/c1-5-16-7(10(11,12)13)6-14-8(15)17-9(2,3)4;1-2-10-4(3-9)5(6,7)8/h7H,5-6H2,1-4H3,(H,14,15);4H,2-3,9H2,1H3.
What are the key properties of tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine?
tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine has a molecular weight of 414.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethoxy-3,3,3-trifluoropropyl)carbamate;2-ethoxy-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 159350042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).