(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine

C12H13F3N2 — CID 143483868

IUPAC(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C(\C=C(/C)C(F)(F)F)C1=CCC=CN=C1
InChIInChI=1S/C12H13F3N2/c1-9(12(13,14)15)7-11(16-2)10-5-3-4-6-17-8-10/h4-8H,3H2,1-2H3/b9-7+,16-11+
InChIKeyVUNUJDPZXBNXKO-YIYNZMMQSA-N
MW242.24 g/mol
LogP3.48
Rot. Bonds2

About (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine

(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine (PubChem CID 143483868) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
PubChem CID143483868
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C(\C=C(/C)C(F)(F)F)C1=CCC=CN=C1
InChIInChI=1S/C12H13F3N2/c1-9(12(13,14)15)7-11(16-2)10-5-3-4-6-17-8-10/h4-8H,3H2,1-2H3/b9-7+,16-11+
InChIKeyVUNUJDPZXBNXKO-YIYNZMMQSA-N
XLogP3.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine with MolForge

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Related Compounds

(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine
CID 123431326
3-methyl-6-(trifluoromethyl)-4H-azepine
CID 138629228
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
(E)-N-ethenyl-3-(trifluoromethyl)pent-3-en-2-imine
CID 142927437
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347099
ethane;5-methyl-2-(trifluoromethyl)-3H-azepine
CID 143347215
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
6-methyl-7-(trifluoromethyl)-4H-azepine
CID 147512449
2-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
CID 154378465
3-ethyl-6-methyl-7-(trifluoromethyl)-4H-azepine
CID 156338583
1,1-difluoro-4-methyl-N-[(E)-prop-1-enyl]pent-3-en-2-imine
CID 162620455

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
The IUPAC name of (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine (CID 143483868) is (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine.
What is the SMILES notation for (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
The canonical SMILES for (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine is C/N=C(\C=C(/C)C(F)(F)F)C1=CCC=CN=C1.
What is the InChIKey of (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
The InChIKey is VUNUJDPZXBNXKO-YIYNZMMQSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-9(12(13,14)15)7-11(16-2)10-5-3-4-6-17-8-10/h4-8H,3H2,1-2H3/b9-7+,16-11+.
What are the key properties of (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine has a molecular weight of 242.24 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine is sourced from PubChem (CID 143483868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).