methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate

C10H16F3NO3 — CID 65079350

IUPACmethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCOCC1
InChIInChI=1S/C10H16F3NO3/c1-16-8(15)9(14-7-10(11,12)13)3-2-5-17-6-4-9/h14H,2-7H2,1H3
InChIKeyYLLYAOONJWAELO-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.25
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate

methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate (PubChem CID 65079350) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
PubChem CID65079350
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCOCC1
InChIInChI=1S/C10H16F3NO3/c1-16-8(15)9(14-7-10(11,12)13)3-2-5-17-6-4-9/h14H,2-7H2,1H3
InChIKeyYLLYAOONJWAELO-UHFFFAOYSA-N
XLogP1.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate (CID 65079350) is methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate is COC(=O)C1(NCC(F)(F)F)CCCOCC1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
The InChIKey is YLLYAOONJWAELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-16-8(15)9(14-7-10(11,12)13)3-2-5-17-6-4-9/h14H,2-7H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate?
methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate has a molecular weight of 255.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate is sourced from PubChem (CID 65079350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).