(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine

C17H26F2N2 — CID 170128220

IUPAC(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C(/CC)C1CCNCC1(F)F)CC1CC1
InChIInChI=1S/C17H26F2N2/c1-3-13(15-7-8-21-11-17(15,18)19)10-14(16(20)4-2)9-12-5-6-12/h4,10,12,15,21H,2-3,5-9,11,20H2,1H3/b13-10+,16-14+
InChIKeyARCHVPPXOMUSKX-BMCDEEFISA-N
MW296.41 g/mol
LogP3.77
Rot. Bonds6

About (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine

(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine (PubChem CID 170128220) has the molecular formula C17H26F2N2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine
PubChem CID170128220
Molecular FormulaC17H26F2N2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C(/CC)C1CCNCC1(F)F)CC1CC1
InChIInChI=1S/C17H26F2N2/c1-3-13(15-7-8-21-11-17(15,18)19)10-14(16(20)4-2)9-12-5-6-12/h4,10,12,15,21H,2-3,5-9,11,20H2,1H3/b13-10+,16-14+
InChIKeyARCHVPPXOMUSKX-BMCDEEFISA-N
XLogP3.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.77
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 (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine (CID 170128220) is (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine is C=C/C(N)=C(\C=C(/CC)C1CCNCC1(F)F)CC1CC1.
What is the InChIKey of (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine?
The InChIKey is ARCHVPPXOMUSKX-BMCDEEFISA-N. The full InChI is InChI=1S/C17H26F2N2/c1-3-13(15-7-8-21-11-17(15,18)19)10-14(16(20)4-2)9-12-5-6-12/h4,10,12,15,21H,2-3,5-9,11,20H2,1H3/b13-10+,16-14+.
What are the key properties of (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine?
(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine has a molecular weight of 296.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine is sourced from PubChem (CID 170128220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).