4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile

C9H13F3N2O — CID 65079121

IUPAC4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCCOCC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)7-14-8(6-13)2-1-4-15-5-3-8/h14H,1-5,7H2
InChIKeyQUZBXIOLAZOQAF-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.60
Rot. Bonds2

About 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile

4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile (PubChem CID 65079121) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile
PubChem CID65079121
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCCOCC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)7-14-8(6-13)2-1-4-15-5-3-8/h14H,1-5,7H2
InChIKeyQUZBXIOLAZOQAF-UHFFFAOYSA-N
XLogP1.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile (CID 65079121) is 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile is N#CC1(NCC(F)(F)F)CCCOCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile?
The InChIKey is QUZBXIOLAZOQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)7-14-8(6-13)2-1-4-15-5-3-8/h14H,1-5,7H2.
What are the key properties of 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile?
4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile has a molecular weight of 222.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)oxepane-4-carbonitrile is sourced from PubChem (CID 65079121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).