2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate

C9H14F3NO4 — CID 78929542

IUPAC2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
SMILESO=C(NCC1(O)CCOCC1)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6-17-7(14)13-5-8(15)1-3-16-4-2-8/h15H,1-6H2,(H,13,14)
InChIKeyMSVAXMJGZOQLOU-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.82
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate (PubChem CID 78929542) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
PubChem CID78929542
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
SMILESO=C(NCC1(O)CCOCC1)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6-17-7(14)13-5-8(15)1-3-16-4-2-8/h15H,1-6H2,(H,13,14)
InChIKeyMSVAXMJGZOQLOU-UHFFFAOYSA-N
XLogP0.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate (CID 78929542) is 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate is O=C(NCC1(O)CCOCC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate?
The InChIKey is MSVAXMJGZOQLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c10-9(11,12)6-17-7(14)13-5-8(15)1-3-16-4-2-8/h15H,1-6H2,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate has a molecular weight of 257.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(4-hydroxyoxan-4-yl)methyl]carbamate is sourced from PubChem (CID 78929542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).