N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine

C11H17F3N2 — CID 149117587

IUPACN-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine
SMILESC=C/C=C(/NC1CNCC(F)C1)C(C)(F)F
InChIInChI=1S/C11H17F3N2/c1-3-4-10(11(2,13)14)16-9-5-8(12)6-15-7-9/h3-4,8-9,15-16H,1,5-7H2,2H3/b10-4+
InChIKeyQYWHYLYUQGAPIW-ONNFQVAWSA-N
MW234.26 g/mol
LogP2.00
Rot. Bonds4

About N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine

N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine (PubChem CID 149117587) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine.

Molecular Properties

Compound NameN-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine
PubChem CID149117587
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC NameN-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine
SMILESC=C/C=C(/NC1CNCC(F)C1)C(C)(F)F
InChIInChI=1S/C11H17F3N2/c1-3-4-10(11(2,13)14)16-9-5-8(12)6-15-7-9/h3-4,8-9,15-16H,1,5-7H2,2H3/b10-4+
InChIKeyQYWHYLYUQGAPIW-ONNFQVAWSA-N
XLogP2.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine?
The IUPAC name of N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine (CID 149117587) is N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine.
What is the SMILES notation for N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine?
The canonical SMILES for N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine is C=C/C=C(/NC1CNCC(F)C1)C(C)(F)F.
What is the InChIKey of N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine?
The InChIKey is QYWHYLYUQGAPIW-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-3-4-10(11(2,13)14)16-9-5-8(12)6-15-7-9/h3-4,8-9,15-16H,1,5-7H2,2H3/b10-4+.
What are the key properties of N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine?
N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine has a molecular weight of 234.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,2-difluorohexa-3,5-dien-3-yl]-5-fluoropiperidin-3-amine is sourced from PubChem (CID 149117587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).