1-(2,2,2-trifluoroethyl)-1,3-diazepine

C7H7F3N2 — CID 172694391

IUPAC1-(2,2,2-trifluoroethyl)-1,3-diazepine
SMILESFC(F)(F)CN1C=CC=CN=C1
InChIInChI=1S/C7H7F3N2/c8-7(9,10)5-12-4-2-1-3-11-6-12/h1-4,6H,5H2
InChIKeyCCWRUXWKCUHOKC-UHFFFAOYSA-N
MW176.14 g/mol
LogP1.92
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-1,3-diazepine

1-(2,2,2-trifluoroethyl)-1,3-diazepine (PubChem CID 172694391) has the molecular formula C7H7F3N2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-1,3-diazepine.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-1,3-diazepine
PubChem CID172694391
Molecular FormulaC7H7F3N2
Molecular Weight176.14 g/mol
Exact Mass176.06
IUPAC Name1-(2,2,2-trifluoroethyl)-1,3-diazepine
SMILESFC(F)(F)CN1C=CC=CN=C1
InChIInChI=1S/C7H7F3N2/c8-7(9,10)5-12-4-2-1-3-11-6-12/h1-4,6H,5H2
InChIKeyCCWRUXWKCUHOKC-UHFFFAOYSA-N
XLogP1.92
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-1,3-diazepine?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-1,3-diazepine (CID 172694391) is 1-(2,2,2-trifluoroethyl)-1,3-diazepine.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-1,3-diazepine?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-1,3-diazepine is FC(F)(F)CN1C=CC=CN=C1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-1,3-diazepine?
The InChIKey is CCWRUXWKCUHOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2/c8-7(9,10)5-12-4-2-1-3-11-6-12/h1-4,6H,5H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-1,3-diazepine?
1-(2,2,2-trifluoroethyl)-1,3-diazepine has a molecular weight of 176.14 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-1,3-diazepine is sourced from PubChem (CID 172694391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).