1-(trifluoromethyl)-3H-azepin-2-imine

C7H7F3N2 — CID 140972576

IUPAC1-(trifluoromethyl)-3H-azepin-2-imine
SMILES[H]/N=C1\CC=CC=CN1C(F)(F)F
InChIInChI=1S/C7H7F3N2/c8-7(9,10)12-5-3-1-2-4-6(12)11/h1-3,5,11H,4H2/b11-6+
InChIKeyPIBFVSFBGWCNPJ-IZZDOVSWSA-N
MW176.14 g/mol
LogP2.26
Rot. Bonds

About 1-(trifluoromethyl)-3H-azepin-2-imine

1-(trifluoromethyl)-3H-azepin-2-imine (PubChem CID 140972576) has the molecular formula C7H7F3N2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3H-azepin-2-imine.

Molecular Properties

Compound Name1-(trifluoromethyl)-3H-azepin-2-imine
PubChem CID140972576
Molecular FormulaC7H7F3N2
Molecular Weight176.14 g/mol
Exact Mass176.06
IUPAC Name1-(trifluoromethyl)-3H-azepin-2-imine
SMILES[H]/N=C1\CC=CC=CN1C(F)(F)F
InChIInChI=1S/C7H7F3N2/c8-7(9,10)12-5-3-1-2-4-6(12)11/h1-3,5,11H,4H2/b11-6+
InChIKeyPIBFVSFBGWCNPJ-IZZDOVSWSA-N
XLogP2.26
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3H-azepin-2-imine?
The IUPAC name of 1-(trifluoromethyl)-3H-azepin-2-imine (CID 140972576) is 1-(trifluoromethyl)-3H-azepin-2-imine.
What is the SMILES notation for 1-(trifluoromethyl)-3H-azepin-2-imine?
The canonical SMILES for 1-(trifluoromethyl)-3H-azepin-2-imine is [H]/N=C1\CC=CC=CN1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-3H-azepin-2-imine?
The InChIKey is PIBFVSFBGWCNPJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H7F3N2/c8-7(9,10)12-5-3-1-2-4-6(12)11/h1-3,5,11H,4H2/b11-6+.
What are the key properties of 1-(trifluoromethyl)-3H-azepin-2-imine?
1-(trifluoromethyl)-3H-azepin-2-imine has a molecular weight of 176.14 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3H-azepin-2-imine is sourced from PubChem (CID 140972576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).