(2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine

C9H13F3N2 — CID 143800580

IUPAC(2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine
SMILESC=C/C(=C\N=C(/C)C(F)(F)F)CNC
InChIInChI=1S/C9H13F3N2/c1-4-8(5-13-3)6-14-7(2)9(10,11)12/h4,6,13H,1,5H2,2-3H3/b8-6+,14-7+
InChIKeyYHBSYDGQWNMXBV-LEYKSEKISA-N
MW206.21 g/mol
LogP2.30
Rot. Bonds4

About (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine

(2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine (PubChem CID 143800580) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine.

Molecular Properties

Compound Name(2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine
PubChem CID143800580
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name(2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine
SMILESC=C/C(=C\N=C(/C)C(F)(F)F)CNC
InChIInChI=1S/C9H13F3N2/c1-4-8(5-13-3)6-14-7(2)9(10,11)12/h4,6,13H,1,5H2,2-3H3/b8-6+,14-7+
InChIKeyYHBSYDGQWNMXBV-LEYKSEKISA-N
XLogP2.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine?
The IUPAC name of (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine (CID 143800580) is (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine.
What is the SMILES notation for (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine?
The canonical SMILES for (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine is C=C/C(=C\N=C(/C)C(F)(F)F)CNC.
What is the InChIKey of (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine?
The InChIKey is YHBSYDGQWNMXBV-LEYKSEKISA-N. The full InChI is InChI=1S/C9H13F3N2/c1-4-8(5-13-3)6-14-7(2)9(10,11)12/h4,6,13H,1,5H2,2-3H3/b8-6+,14-7+.
What are the key properties of (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine?
(2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine has a molecular weight of 206.21 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]but-3-en-1-amine is sourced from PubChem (CID 143800580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).