(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile

C12H19FN2 — CID 146255221

IUPAC(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile
SMILESCC/C(F)=C(C#N)\C=C(\NC)C(C)CC
InChIInChI=1S/C12H19FN2/c1-5-9(3)12(15-4)7-10(8-14)11(13)6-2/h7,9,15H,5-6H2,1-4H3/b11-10-,12-7+
InChIKeyCWJWQQHAZKDRQP-LVILPVEGSA-N
MW210.30 g/mol
LogP3.29
Rot. Bonds5

About (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile

(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile (PubChem CID 146255221) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile.

Molecular Properties

Compound Name(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile
PubChem CID146255221
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile
SMILESCC/C(F)=C(C#N)\C=C(\NC)C(C)CC
InChIInChI=1S/C12H19FN2/c1-5-9(3)12(15-4)7-10(8-14)11(13)6-2/h7,9,15H,5-6H2,1-4H3/b11-10-,12-7+
InChIKeyCWJWQQHAZKDRQP-LVILPVEGSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile?
The IUPAC name of (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile (CID 146255221) is (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile.
What is the SMILES notation for (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile?
The canonical SMILES for (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile is CC/C(F)=C(C#N)\C=C(\NC)C(C)CC.
What is the InChIKey of (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile?
The InChIKey is CWJWQQHAZKDRQP-LVILPVEGSA-N. The full InChI is InChI=1S/C12H19FN2/c1-5-9(3)12(15-4)7-10(8-14)11(13)6-2/h7,9,15H,5-6H2,1-4H3/b11-10-,12-7+.
What are the key properties of (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile?
(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile has a molecular weight of 210.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile is sourced from PubChem (CID 146255221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).