(3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane

C13H22FN — CID 145086092

IUPAC(3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane
SMILESC=C(CN)/C(=C(F)\C=C/C)C1CC1.CC
InChIInChI=1S/C11H16FN.C2H6/c1-3-4-10(12)11(8(2)7-13)9-5-6-9;1-2/h3-4,9H,2,5-7,13H2,1H3;1-2H3/b4-3-,11-10-;
InChIKeyRYQUGDHLTBMLFE-VEVJROGOSA-N
MW211.32 g/mol
LogP3.74
Rot. Bonds4

About (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane

(3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane (PubChem CID 145086092) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane.

Molecular Properties

Compound Name(3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane
PubChem CID145086092
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name(3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane
SMILESC=C(CN)/C(=C(F)\C=C/C)C1CC1.CC
InChIInChI=1S/C11H16FN.C2H6/c1-3-4-10(12)11(8(2)7-13)9-5-6-9;1-2/h3-4,9H,2,5-7,13H2,1H3;1-2H3/b4-3-,11-10-;
InChIKeyRYQUGDHLTBMLFE-VEVJROGOSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane?
The IUPAC name of (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane (CID 145086092) is (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane.
What is the SMILES notation for (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane?
The canonical SMILES for (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane is C=C(CN)/C(=C(F)\C=C/C)C1CC1.CC.
What is the InChIKey of (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane?
The InChIKey is RYQUGDHLTBMLFE-VEVJROGOSA-N. The full InChI is InChI=1S/C11H16FN.C2H6/c1-3-4-10(12)11(8(2)7-13)9-5-6-9;1-2/h3-4,9H,2,5-7,13H2,1H3;1-2H3/b4-3-,11-10-;.
What are the key properties of (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane?
(3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane has a molecular weight of 211.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-cyclopropyl-4-fluoro-2-methylidenehepta-3,5-dien-1-amine;ethane is sourced from PubChem (CID 145086092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).