(1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine

C17H21F2N — CID 131996018

IUPAC(1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine
SMILESC=C1C=C(CC/C=C\C=C(/C=C/N)CC)C=CC1(F)F
InChIInChI=1S/C17H21F2N/c1-3-15(10-12-20)7-5-4-6-8-16-9-11-17(18,19)14(2)13-16/h4-5,7,9-13H,2-3,6,8,20H2,1H3/b5-4-,12-10+,15-7-
InChIKeyJIDUINJEFCLKPQ-ZZFCLPFGSA-N
MW277.36 g/mol
LogP4.82
Rot. Bonds6

About (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine

(1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine (PubChem CID 131996018) has the molecular formula C17H21F2N and a molecular weight of 277.36 g/mol. Its IUPAC name is (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine
PubChem CID131996018
Molecular FormulaC17H21F2N
Molecular Weight277.36 g/mol
Exact Mass277.16
IUPAC Name(1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine
SMILESC=C1C=C(CC/C=C\C=C(/C=C/N)CC)C=CC1(F)F
InChIInChI=1S/C17H21F2N/c1-3-15(10-12-20)7-5-4-6-8-16-9-11-17(18,19)14(2)13-16/h4-5,7,9-13H,2-3,6,8,20H2,1H3/b5-4-,12-10+,15-7-
InChIKeyJIDUINJEFCLKPQ-ZZFCLPFGSA-N
XLogP4.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine (CID 131996018) is (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine is C=C1C=C(CC/C=C\C=C(/C=C/N)CC)C=CC1(F)F.
What is the InChIKey of (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine?
The InChIKey is JIDUINJEFCLKPQ-ZZFCLPFGSA-N. The full InChI is InChI=1S/C17H21F2N/c1-3-15(10-12-20)7-5-4-6-8-16-9-11-17(18,19)14(2)13-16/h4-5,7,9-13H,2-3,6,8,20H2,1H3/b5-4-,12-10+,15-7-.
What are the key properties of (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine?
(1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine has a molecular weight of 277.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-8-(4,4-difluoro-3-methylidenecyclohexa-1,5-dien-1-yl)-3-ethylocta-1,3,5-trien-1-amine is sourced from PubChem (CID 131996018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).