ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine

C12H21FN2 — CID 176706611

IUPACethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine
SMILESC=C(N/C=C\C)/C(C)=N/C=C(\C)F.CC
InChIInChI=1S/C10H15FN2.C2H6/c1-5-6-12-9(3)10(4)13-7-8(2)11;1-2/h5-7,12H,3H2,1-2,4H3;1-2H3/b6-5-,8-7+,13-10+;
InChIKeyXOBKUMFQYCDDLG-WPJCYISMSA-N
MW212.31 g/mol
LogP3.94
Rot. Bonds4

About ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine

ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine (PubChem CID 176706611) has the molecular formula C12H21FN2 and a molecular weight of 212.31 g/mol. Its IUPAC name is ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine.

Molecular Properties

Compound Nameethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine
PubChem CID176706611
Molecular FormulaC12H21FN2
Molecular Weight212.31 g/mol
Exact Mass212.17
IUPAC Nameethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine
SMILESC=C(N/C=C\C)/C(C)=N/C=C(\C)F.CC
InChIInChI=1S/C10H15FN2.C2H6/c1-5-6-12-9(3)10(4)13-7-8(2)11;1-2/h5-7,12H,3H2,1-2,4H3;1-2H3/b6-5-,8-7+,13-10+;
InChIKeyXOBKUMFQYCDDLG-WPJCYISMSA-N
XLogP3.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.94
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

1-methylidene-3-[(Z)-prop-1-enyl]urea
CID 142847691
2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine
CID 166686738
N-(2-fluoroprop-1-enyl)ethanimine
CID 123691073
N-[(Z)-prop-1-enyl]acetamide
CID 5325885
N'-methyl-2-methylidene-N-[(Z)-prop-1-enyl]but-3-enimidamide
CID 171835163
ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide
CID 143756640
N'-methyl-2-oxo-N-[(Z)-prop-1-enyl]ethanimidamide
CID 126606016
2-(3,3-dimethylbutyl)-1-methylidene-3-[(Z)-prop-1-enyl]guanidine
CID 137429327
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
N-[(Z)-prop-1-enyl]prop-2-enamide
CID 89246615
(E)-2-methyl-N-[(E)-prop-1-enyl]but-2-enamide
CID 141238660
fluoromethane;methyl 2-methyl-N-[(Z)-prop-1-enyl]prop-2-enimidate
CID 163278180

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine?
The IUPAC name of ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine (CID 176706611) is ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine.
What is the SMILES notation for ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine?
The canonical SMILES for ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine is C=C(N/C=C\C)/C(C)=N/C=C(\C)F.CC.
What is the InChIKey of ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine?
The InChIKey is XOBKUMFQYCDDLG-WPJCYISMSA-N. The full InChI is InChI=1S/C10H15FN2.C2H6/c1-5-6-12-9(3)10(4)13-7-8(2)11;1-2/h5-7,12H,3H2,1-2,4H3;1-2H3/b6-5-,8-7+,13-10+;.
What are the key properties of ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine?
ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine has a molecular weight of 212.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine is sourced from PubChem (CID 176706611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).