3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine

C12H18F3N3 — CID 137128109

IUPAC3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine
SMILESCC1=C(N)C(C(F)(F)F)=CN/C(=N\C(C)C)C1C
InChIInChI=1S/C12H18F3N3/c1-6(2)18-11-8(4)7(3)10(16)9(5-17-11)12(13,14)15/h5-6,8H,16H2,1-4H3,(H,17,18)
InChIKeySWWIYKGAMSLFPM-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.71
Rot. Bonds1

About 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine

3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine (PubChem CID 137128109) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine.

Molecular Properties

Compound Name3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine
PubChem CID137128109
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine
SMILESCC1=C(N)C(C(F)(F)F)=CN/C(=N\C(C)C)C1C
InChIInChI=1S/C12H18F3N3/c1-6(2)18-11-8(4)7(3)10(16)9(5-17-11)12(13,14)15/h5-6,8H,16H2,1-4H3,(H,17,18)
InChIKeySWWIYKGAMSLFPM-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
CID 121461583
3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
CID 121461584
3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 126755957
N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide
CID 126756110
N-[(1E)-3-amino-2-(trifluoromethyl)buta-1,3-dienyl]-N'-[(2S)-3-methylbutan-2-yl]ethanimidamide;ethane
CID 144122347
N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide
CID 166882820
N-[(1E)-3-amino-2-(trifluoromethyl)buta-1,3-dienyl]-N'-[(2S)-3-methylbutan-2-yl]ethanimidamide
CID 144122348
3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162591668

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine?
The IUPAC name of 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine (CID 137128109) is 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine.
What is the SMILES notation for 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine?
The canonical SMILES for 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine is CC1=C(N)C(C(F)(F)F)=CN/C(=N\C(C)C)C1C.
What is the InChIKey of 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine?
The InChIKey is SWWIYKGAMSLFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-6(2)18-11-8(4)7(3)10(16)9(5-17-11)12(13,14)15/h5-6,8H,16H2,1-4H3,(H,17,18).
What are the key properties of 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine?
3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine has a molecular weight of 261.29 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine is sourced from PubChem (CID 137128109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).