(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine

C13H20F2N2 — CID 88905164

IUPAC(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(CN1CCC(F)(F)CC1)\C(N)=C/C
InChIInChI=1S/C13H20F2N2/c1-3-5-11(12(16)4-2)10-17-8-6-13(14,15)7-9-17/h3-5H,1,6-10,16H2,2H3/b11-5-,12-4+
InChIKeyMTLVHWLFIWTIMT-FYXNRHCTSA-N
MW242.31 g/mol
LogP2.69
Rot. Bonds4

About (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine

(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine (PubChem CID 88905164) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
PubChem CID88905164
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(CN1CCC(F)(F)CC1)\C(N)=C/C
InChIInChI=1S/C13H20F2N2/c1-3-5-11(12(16)4-2)10-17-8-6-13(14,15)7-9-17/h3-5H,1,6-10,16H2,2H3/b11-5-,12-4+
InChIKeyMTLVHWLFIWTIMT-FYXNRHCTSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
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 (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine (CID 88905164) is (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine is C=C/C=C(CN1CCC(F)(F)CC1)\C(N)=C/C.
What is the InChIKey of (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The InChIKey is MTLVHWLFIWTIMT-FYXNRHCTSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-3-5-11(12(16)4-2)10-17-8-6-13(14,15)7-9-17/h3-5H,1,6-10,16H2,2H3/b11-5-,12-4+.
What are the key properties of (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine has a molecular weight of 242.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 88905164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).