(3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine

C9H16F2N4 — CID 156574937

IUPAC(3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine
SMILESNC(N)=C/C=C(\N)N1CCC(F)(F)CC1
InChIInChI=1S/C9H16F2N4/c10-9(11)3-5-15(6-4-9)8(14)2-1-7(12)13/h1-2H,3-6,12-14H2/b8-2+
InChIKeyNBJPMZWVNINJKQ-KRXBUXKQSA-N
MW218.25 g/mol
LogP0.28
Rot. Bonds2

About (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine

(3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine (PubChem CID 156574937) has the molecular formula C9H16F2N4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine
PubChem CID156574937
Molecular FormulaC9H16F2N4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine
SMILESNC(N)=C/C=C(\N)N1CCC(F)(F)CC1
InChIInChI=1S/C9H16F2N4/c10-9(11)3-5-15(6-4-9)8(14)2-1-7(12)13/h1-2H,3-6,12-14H2/b8-2+
InChIKeyNBJPMZWVNINJKQ-KRXBUXKQSA-N
XLogP0.28
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine (CID 156574937) is (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine is NC(N)=C/C=C(\N)N1CCC(F)(F)CC1.
What is the InChIKey of (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine?
The InChIKey is NBJPMZWVNINJKQ-KRXBUXKQSA-N. The full InChI is InChI=1S/C9H16F2N4/c10-9(11)3-5-15(6-4-9)8(14)2-1-7(12)13/h1-2H,3-6,12-14H2/b8-2+.
What are the key properties of (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine?
(3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine has a molecular weight of 218.25 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(4,4-difluoropiperidin-1-yl)buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 156574937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).