(3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine

C8H13FN2 — CID 130336730

IUPAC(3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine
SMILESC=C(NC)/C(F)=C\N=C(C)C
InChIInChI=1S/C8H13FN2/c1-6(2)11-5-8(9)7(3)10-4/h5,10H,3H2,1-2,4H3/b8-5+
InChIKeySXYQJIMQFRPGQA-VMPITWQZSA-N
MW156.20 g/mol
LogP2.01
Rot. Bonds3

About (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine

(3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine (PubChem CID 130336730) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine
PubChem CID130336730
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name(3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine
SMILESC=C(NC)/C(F)=C\N=C(C)C
InChIInChI=1S/C8H13FN2/c1-6(2)11-5-8(9)7(3)10-4/h5,10H,3H2,1-2,4H3/b8-5+
InChIKeySXYQJIMQFRPGQA-VMPITWQZSA-N
XLogP2.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.01
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 (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine (CID 130336730) is (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine is C=C(NC)/C(F)=C\N=C(C)C.
What is the InChIKey of (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
The InChIKey is SXYQJIMQFRPGQA-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13FN2/c1-6(2)11-5-8(9)7(3)10-4/h5,10H,3H2,1-2,4H3/b8-5+.
What are the key properties of (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
(3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine has a molecular weight of 156.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-N-methyl-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 130336730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).