(E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide

C14H21FN2 — CID 89016765

IUPAC(E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide
SMILESC=C(/C(N)=N/C=C\C)/C(F)=C\C(=C)C(C)(C)C
InChIInChI=1S/C14H21FN2/c1-7-8-17-13(16)11(3)12(15)9-10(2)14(4,5)6/h7-9H,2-3H2,1,4-6H3,(H2,16,17)/b8-7-,12-9+
InChIKeyWQRJDOPHEIRTMT-HVTAIUIQSA-N
MW236.33 g/mol
LogP3.89
Rot. Bonds4

About (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide

(E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide (PubChem CID 89016765) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide.

Molecular Properties

Compound Name(E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide
PubChem CID89016765
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name(E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide
SMILESC=C(/C(N)=N/C=C\C)/C(F)=C\C(=C)C(C)(C)C
InChIInChI=1S/C14H21FN2/c1-7-8-17-13(16)11(3)12(15)9-10(2)14(4,5)6/h7-9H,2-3H2,1,4-6H3,(H2,16,17)/b8-7-,12-9+
InChIKeyWQRJDOPHEIRTMT-HVTAIUIQSA-N
XLogP3.89
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide?
The IUPAC name of (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide (CID 89016765) is (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide.
What is the SMILES notation for (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide?
The canonical SMILES for (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide is C=C(/C(N)=N/C=C\C)/C(F)=C\C(=C)C(C)(C)C.
What is the InChIKey of (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide?
The InChIKey is WQRJDOPHEIRTMT-HVTAIUIQSA-N. The full InChI is InChI=1S/C14H21FN2/c1-7-8-17-13(16)11(3)12(15)9-10(2)14(4,5)6/h7-9H,2-3H2,1,4-6H3,(H2,16,17)/b8-7-,12-9+.
What are the key properties of (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide?
(E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide has a molecular weight of 236.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-6,6-dimethyl-2,5-dimethylidene-N'-[(Z)-prop-1-enyl]hept-3-enimidamide is sourced from PubChem (CID 89016765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).