2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine

C20H32FN — CID 155475914

IUPAC2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine
SMILESCCC1CCCCCCC1C1=C(N(C)F)C=CC(C)C=C1C
InChIInChI=1S/C20H32FN/c1-5-17-10-8-6-7-9-11-18(17)20-16(3)14-15(2)12-13-19(20)22(4)21/h12-15,17-18H,5-11H2,1-4H3
InChIKeyUMXBGNYLJNWEEP-UHFFFAOYSA-N
MW305.48 g/mol
LogP6.21
Rot. Bonds3

About 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine

2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 155475914) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine
PubChem CID155475914
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC Name2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine
SMILESCCC1CCCCCCC1C1=C(N(C)F)C=CC(C)C=C1C
InChIInChI=1S/C20H32FN/c1-5-17-10-8-6-7-9-11-18(17)20-16(3)14-15(2)12-13-19(20)22(4)21/h12-15,17-18H,5-11H2,1-4H3
InChIKeyUMXBGNYLJNWEEP-UHFFFAOYSA-N
XLogP6.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-fluoro-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine
CID 142281793
butane;(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142281354
(3E)-3-fluoro-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142281792
(3Z)-N,N,4,6,9,10,13-heptamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142282058
(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142282282
(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenetetradeca-1,3-dien-2-amine
CID 145235220
N,N,5-trimethyl-4-(3-methylpentyl)cyclohepta-1,4,6-trien-1-amine
CID 146240164
(Z)-N,N-dimethyl-1-[(4Z)-5-(5-methylheptyl)cycloocta-1,4,7-trien-1-yl]prop-1-en-1-amine
CID 173946946
(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine
CID 142281355
(3Z)-N,N,4,6,9,10,13-heptamethyl-5-methylidenepentadeca-1,3-dien-2-amine
CID 142282059
(4E,11Z)-N,N,2-trimethyl-5,7,9-tri(propan-2-yl)trideca-2,4,11-trien-4-amine
CID 177003289

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine (CID 155475914) is 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine is CCC1CCCCCCC1C1=C(N(C)F)C=CC(C)C=C1C.
What is the InChIKey of 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is UMXBGNYLJNWEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN/c1-5-17-10-8-6-7-9-11-18(17)20-16(3)14-15(2)12-13-19(20)22(4)21/h12-15,17-18H,5-11H2,1-4H3.
What are the key properties of 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine?
2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 305.48 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclooctyl)-N-fluoro-N,3,5-trimethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 155475914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).