(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine

C13H21FN2O — CID 142263616

IUPAC(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine
SMILESCCOCCN/C1=C/CC=C(NC)/C=C(/F)C1
InChIInChI=1S/C13H21FN2O/c1-3-17-8-7-16-13-6-4-5-12(15-2)9-11(14)10-13/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3/b11-9+,12-5?,13-6+
InChIKeyDAPXRHJVRIOUCD-YOBZWHIQSA-N
MW240.32 g/mol
LogP2.25
Rot. Bonds6

About (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine

(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine (PubChem CID 142263616) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine.

Molecular Properties

Compound Name(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine
PubChem CID142263616
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine
SMILESCCOCCN/C1=C/CC=C(NC)/C=C(/F)C1
InChIInChI=1S/C13H21FN2O/c1-3-17-8-7-16-13-6-4-5-12(15-2)9-11(14)10-13/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3/b11-9+,12-5?,13-6+
InChIKeyDAPXRHJVRIOUCD-YOBZWHIQSA-N
XLogP2.25
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine with MolForge

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Related Compounds

(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine
CID 138465980
(2E,4E)-4-fluoro-6-methyl-N-(2-propan-2-yloxypropyl)hepta-2,4-dien-3-amine
CID 143543633
6-Ethyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine
CID 146538348
2-fluoro-1-N-(2-methoxyethyl)-1-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 153631386
3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine
CID 143162412
(3Z)-6-N-(2-ethoxyethyl)-5-methylidene-6-N-[(2E)-penta-2,4-dien-2-yl]-2-N-(2,2,2-trifluoroethyl)hepta-1,3,6-triene-2,6-diamine
CID 162572553
(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
CID 88899433
(E,2Z)-1-N-(2-methoxyethyl)-2-prop-2-enylidenepent-3-ene-1,3-diamine
CID 88905153
4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine
CID 89153815
(2Z,4E)-5-N-(2-methoxyethyl)-2-N,5-N-dimethylocta-2,4-diene-2,5-diamine
CID 134406202
(Z)-N-[2-(2-aminoethoxy)ethyl]pent-2-en-2-amine
CID 138614649
(1E,5Z,7Z)-8-[(2-methoxyethylamino)methyl]cycloocta-1,5,7-trien-1-amine
CID 144251634

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine?
The IUPAC name of (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine (CID 142263616) is (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine.
What is the SMILES notation for (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine?
The canonical SMILES for (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine is CCOCCN/C1=C/CC=C(NC)/C=C(/F)C1.
What is the InChIKey of (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine?
The InChIKey is DAPXRHJVRIOUCD-YOBZWHIQSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-3-17-8-7-16-13-6-4-5-12(15-2)9-11(14)10-13/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3/b11-9+,12-5?,13-6+.
What are the key properties of (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine?
(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine is sourced from PubChem (CID 142263616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).