N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine

C19H26FN — CID 123404943

IUPACN-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine
SMILESCC=CC(=CC)N(CCC1=C(F)CCC=C1)C(C)=C1CC1
InChIInChI=1S/C19H26FN/c1-4-8-18(5-2)21(15(3)16-11-12-16)14-13-17-9-6-7-10-19(17)20/h4-6,8-9H,7,10-14H2,1-3H3
InChIKeyBRABQOWMWYPZAV-UHFFFAOYSA-N
MW287.42 g/mol
LogP5.80
Rot. Bonds6

About N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine

N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine (PubChem CID 123404943) has the molecular formula C19H26FN and a molecular weight of 287.42 g/mol. Its IUPAC name is N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine.

Molecular Properties

Compound NameN-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine
PubChem CID123404943
Molecular FormulaC19H26FN
Molecular Weight287.42 g/mol
Exact Mass287.20
IUPAC NameN-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine
SMILESCC=CC(=CC)N(CCC1=C(F)CCC=C1)C(C)=C1CC1
InChIInChI=1S/C19H26FN/c1-4-8-18(5-2)21(15(3)16-11-12-16)14-13-17-9-6-7-10-19(17)20/h4-6,8-9H,7,10-14H2,1-3H3
InChIKeyBRABQOWMWYPZAV-UHFFFAOYSA-N
XLogP5.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.42
LogP ≤ 55.80
H-Bond Donors ≤ 50
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 N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine?
The IUPAC name of N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine (CID 123404943) is N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine.
What is the SMILES notation for N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine?
The canonical SMILES for N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine is CC=CC(=CC)N(CCC1=C(F)CCC=C1)C(C)=C1CC1.
What is the InChIKey of N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine?
The InChIKey is BRABQOWMWYPZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN/c1-4-8-18(5-2)21(15(3)16-11-12-16)14-13-17-9-6-7-10-19(17)20/h4-6,8-9H,7,10-14H2,1-3H3.
What are the key properties of N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine?
N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine has a molecular weight of 287.42 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine is sourced from PubChem (CID 123404943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).