(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine

C21H27ClFN — CID 143911642

IUPAC(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine
SMILESCC/C=C(\C=C/CF)CNCC1=CC(C2C=CC(Cl)=CC2)CC=C1
InChIInChI=1S/C21H27ClFN/c1-2-5-17(7-4-13-23)15-24-16-18-6-3-8-20(14-18)19-9-11-21(22)12-10-19/h3-7,9,11-12,14,19-20,24H,2,8,10,13,15-16H2,1H3/b7-4-,17-5+
InChIKeyZKZBRGPVUMQCKI-HKEIHEBHSA-N
MW347.91 g/mol
LogP5.64
Rot. Bonds8

About (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine

(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine (PubChem CID 143911642) has the molecular formula C21H27ClFN and a molecular weight of 347.91 g/mol. Its IUPAC name is (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine
PubChem CID143911642
Molecular FormulaC21H27ClFN
Molecular Weight347.91 g/mol
Exact Mass347.18
IUPAC Name(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine
SMILESCC/C=C(\C=C/CF)CNCC1=CC(C2C=CC(Cl)=CC2)CC=C1
InChIInChI=1S/C21H27ClFN/c1-2-5-17(7-4-13-23)15-24-16-18-6-3-8-20(14-18)19-9-11-21(22)12-10-19/h3-7,9,11-12,14,19-20,24H,2,8,10,13,15-16H2,1H3/b7-4-,17-5+
InChIKeyZKZBRGPVUMQCKI-HKEIHEBHSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine?
The IUPAC name of (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine (CID 143911642) is (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine.
What is the SMILES notation for (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine?
The canonical SMILES for (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine is CC/C=C(\C=C/CF)CNCC1=CC(C2C=CC(Cl)=CC2)CC=C1.
What is the InChIKey of (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine?
The InChIKey is ZKZBRGPVUMQCKI-HKEIHEBHSA-N. The full InChI is InChI=1S/C21H27ClFN/c1-2-5-17(7-4-13-23)15-24-16-18-6-3-8-20(14-18)19-9-11-21(22)12-10-19/h3-7,9,11-12,14,19-20,24H,2,8,10,13,15-16H2,1H3/b7-4-,17-5+.
What are the key properties of (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine?
(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine has a molecular weight of 347.91 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine is sourced from PubChem (CID 143911642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).