4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine

C12H13F3N2 — CID 174037599

IUPAC4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine
SMILESCC/N=C/C(=C(N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2/c1-2-17-8-10(11(16)12(13,14)15)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3/b11-10?,17-8+
InChIKeyVBHHGASYMFCQRT-YZJJKAKSSA-N
MW242.24 g/mol
LogP3.01
Rot. Bonds3

About 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine

4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine (PubChem CID 174037599) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine.

Molecular Properties

Compound Name4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine
PubChem CID174037599
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine
SMILESCC/N=C/C(=C(N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2/c1-2-17-8-10(11(16)12(13,14)15)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3/b11-10?,17-8+
InChIKeyVBHHGASYMFCQRT-YZJJKAKSSA-N
XLogP3.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-ethyl-2-phenylpent-2-en-1-imine
CID 143898078
(Z)-3-chloro-4,4,4-trifluoro-N-(2-methylpropyl)-2-phenylbut-2-en-1-imine
CID 10902335
(2Z)-1,1,1-trifluoro-5-methyl-3-phenylhexa-2,4-dien-2-ol
CID 132542568
ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate
CID 143937185
(E)-3-chloro-4,4,4-trifluoro-N,2-diphenylbut-2-en-1-imine
CID 177419498
3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide
CID 173494071
N'-diethylphosphanylbenzenecarboximidamide
CID 175989324
2-ethylguanidine;fluorobenzene;hydrochloride
CID 175305012
4-phenylhex-3-en-3-amine
CID 140615450
(3,3-difluoro-1-phenylbut-1-enyl)benzene
CID 174901374
N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide
CID 174360754
1-phenyl-3-(trifluoromethylimino)but-1-en-1-amine
CID 152820885

Frequently Asked Questions

What is the IUPAC name of 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine?
The IUPAC name of 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine (CID 174037599) is 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine.
What is the SMILES notation for 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine?
The canonical SMILES for 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine is CC/N=C/C(=C(N)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine?
The InChIKey is VBHHGASYMFCQRT-YZJJKAKSSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-2-17-8-10(11(16)12(13,14)15)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3/b11-10?,17-8+.
What are the key properties of 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine?
4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine has a molecular weight of 242.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine is sourced from PubChem (CID 174037599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).