2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate

C9H14F3NO3 — CID 63001187

IUPAC2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate
SMILESCC1CN(C(=O)OCC(F)(F)F)CCCO1
InChIInChI=1S/C9H14F3NO3/c1-7-5-13(3-2-4-15-7)8(14)16-6-9(10,11)12/h7H,2-6H2,1H3
InChIKeyFMFRLAGCFDOTAX-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.80
Rot. Bonds1

About 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate

2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate (PubChem CID 63001187) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate
PubChem CID63001187
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate
SMILESCC1CN(C(=O)OCC(F)(F)F)CCCO1
InChIInChI=1S/C9H14F3NO3/c1-7-5-13(3-2-4-15-7)8(14)16-6-9(10,11)12/h7H,2-6H2,1H3
InChIKeyFMFRLAGCFDOTAX-UHFFFAOYSA-N
XLogP1.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate (CID 63001187) is 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate is CC1CN(C(=O)OCC(F)(F)F)CCCO1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate?
The InChIKey is FMFRLAGCFDOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-7-5-13(3-2-4-15-7)8(14)16-6-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate?
2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate has a molecular weight of 241.21 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 63001187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).