(E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine

C12H19F3N2 — CID 138700812

IUPAC(E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine
SMILESC/C=C(CC)\N=C\C(=C(/N)C(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-5-9(6-2)17-7-10(12(13,14)15)11(16)8(3)4/h5,7-8H,6,16H2,1-4H3/b9-5-,11-10+,17-7+
InChIKeyDLOOIMAYEUPCAQ-QNHFQMGHSA-N
MW248.29 g/mol
LogP3.80
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine

(E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine (PubChem CID 138700812) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine
PubChem CID138700812
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name(E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine
SMILESC/C=C(CC)\N=C\C(=C(/N)C(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-5-9(6-2)17-7-10(12(13,14)15)11(16)8(3)4/h5,7-8H,6,16H2,1-4H3/b9-5-,11-10+,17-7+
InChIKeyDLOOIMAYEUPCAQ-QNHFQMGHSA-N
XLogP3.80
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.80
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)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine?
The IUPAC name of (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine (CID 138700812) is (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine?
The canonical SMILES for (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine is C/C=C(CC)\N=C\C(=C(/N)C(C)C)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine?
The InChIKey is DLOOIMAYEUPCAQ-QNHFQMGHSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-5-9(6-2)17-7-10(12(13,14)15)11(16)8(3)4/h5,7-8H,6,16H2,1-4H3/b9-5-,11-10+,17-7+.
What are the key properties of (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine?
(E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine has a molecular weight of 248.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-methyl-2-[[(Z)-pent-2-en-3-yl]iminomethyl]pent-2-en-3-amine is sourced from PubChem (CID 138700812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).