(E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine

C9H15F3N2 — CID 143509098

IUPAC(E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine
SMILESC/C(=C\N=C(/C)CC(F)(F)F)CCN
InChIInChI=1S/C9H15F3N2/c1-7(3-4-13)6-14-8(2)5-9(10,11)12/h6H,3-5,13H2,1-2H3/b7-6+,14-8+
InChIKeyYQUXXIKOCNFXNA-MDVYSFJGSA-N
MW208.23 g/mol
LogP2.65
Rot. Bonds4

About (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine

(E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine (PubChem CID 143509098) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine
PubChem CID143509098
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name(E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine
SMILESC/C(=C\N=C(/C)CC(F)(F)F)CCN
InChIInChI=1S/C9H15F3N2/c1-7(3-4-13)6-14-8(2)5-9(10,11)12/h6H,3-5,13H2,1-2H3/b7-6+,14-8+
InChIKeyYQUXXIKOCNFXNA-MDVYSFJGSA-N
XLogP2.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine?
The IUPAC name of (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine (CID 143509098) is (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine.
What is the SMILES notation for (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine?
The canonical SMILES for (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine is C/C(=C\N=C(/C)CC(F)(F)F)CCN.
What is the InChIKey of (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine?
The InChIKey is YQUXXIKOCNFXNA-MDVYSFJGSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-7(3-4-13)6-14-8(2)5-9(10,11)12/h6H,3-5,13H2,1-2H3/b7-6+,14-8+.
What are the key properties of (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine?
(E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine has a molecular weight of 208.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(4,4,4-trifluorobutan-2-ylideneamino)but-3-en-1-amine is sourced from PubChem (CID 143509098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).