(3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine

C19H27F2N3 — CID 155002128

About (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine

(3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine (PubChem CID 155002128) has the molecular formula C19H27F2N3 and a molecular weight of 335.44 g/mol. Its IUPAC name is (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine
• PubChem CID: 155002128
• Molecular Formula: C19H27F2N3
• Molecular Weight: 335.44 g/mol
• Exact Mass: 335.22
• IUPAC Name: (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine
• SMILES: C=C(NCC(C)(F)F)/C(C)=C/C=C1\C(=C)N(C(=C)C)C2CCN1C2
• InChI: InChI=1S/C19H27F2N3/c1-13(2)24-16(5)18(23-10-9-17(24)11-23)8-7-14(3)15(4)22-12-19(6,20)21/h7-8,17,22H,1,4-5,9-12H2,2-3,6H3/b14-7+,18-8+
• InChIKey: CTKHNNAZYOVJMS-ZDNWFZDKSA-N
• XLogP: 4.01
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine?

The IUPAC name of (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine (CID 155002128) is (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine.

What is the SMILES notation for (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine?

The canonical SMILES for (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine is C=C(NCC(C)(F)F)/C(C)=C/C=C1\C(=C)N(C(=C)C)C2CCN1C2.

What is the InChIKey of (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine?

The InChIKey is CTKHNNAZYOVJMS-ZDNWFZDKSA-N. The full InChI is InChI=1S/C19H27F2N3/c1-13(2)24-16(5)18(23-10-9-17(24)11-23)8-7-14(3)15(4)22-12-19(6,20)21/h7-8,17,22H,1,4-5,9-12H2,2-3,6H3/b14-7+,18-8+.

What are the key properties of (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine?

(3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine has a molecular weight of 335.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine is sourced from PubChem (CID 155002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).