6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine

C9H13F3N2 — CID 153013336

IUPAC6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine
SMILESCC1=C(C)N(N)CCC=C1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-6-7(2)14(13)5-3-4-8(6)9(10,11)12/h4H,3,5,13H2,1-2H3
InChIKeyVAMGMCNEIATZMR-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.35
Rot. Bonds

About 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine

6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine (PubChem CID 153013336) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine.

Molecular Properties

Compound Name6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine
PubChem CID153013336
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine
SMILESCC1=C(C)N(N)CCC=C1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-6-7(2)14(13)5-3-4-8(6)9(10,11)12/h4H,3,5,13H2,1-2H3
InChIKeyVAMGMCNEIATZMR-UHFFFAOYSA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine?
The IUPAC name of 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine (CID 153013336) is 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine.
What is the SMILES notation for 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine?
The canonical SMILES for 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine is CC1=C(C)N(N)CCC=C1C(F)(F)F.
What is the InChIKey of 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine?
The InChIKey is VAMGMCNEIATZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6-7(2)14(13)5-3-4-8(6)9(10,11)12/h4H,3,5,13H2,1-2H3.
What are the key properties of 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine?
6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine has a molecular weight of 206.21 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepin-1-amine is sourced from PubChem (CID 153013336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).