(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine

C21H28FN — CID 139308109

IUPAC(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
SMILESC#CC(CCC1=CC(F)=CCC1)NCCC/C=C\C=C/CC=C
InChIInChI=1S/C21H28FN/c1-3-5-6-7-8-9-10-11-17-23-21(4-2)16-15-19-13-12-14-20(22)18-19/h2-3,6-9,14,18,21,23H,1,5,10-13,15-17H2/b7-6-,9-8-
InChIKeyOBGCDCDPGZKNPD-JPDBVBESSA-N
MW313.46 g/mol
LogP5.40
Rot. Bonds11

About (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine

(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine (PubChem CID 139308109) has the molecular formula C21H28FN and a molecular weight of 313.46 g/mol. Its IUPAC name is (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine.

Molecular Properties

Compound Name(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
PubChem CID139308109
Molecular FormulaC21H28FN
Molecular Weight313.46 g/mol
Exact Mass313.22
IUPAC Name(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
SMILESC#CC(CCC1=CC(F)=CCC1)NCCC/C=C\C=C/CC=C
InChIInChI=1S/C21H28FN/c1-3-5-6-7-8-9-10-11-17-23-21(4-2)16-15-19-13-12-14-20(22)18-19/h2-3,6-9,14,18,21,23H,1,5,10-13,15-17H2/b7-6-,9-8-
InChIKeyOBGCDCDPGZKNPD-JPDBVBESSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine?
The IUPAC name of (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine (CID 139308109) is (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine.
What is the SMILES notation for (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine?
The canonical SMILES for (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine is C#CC(CCC1=CC(F)=CCC1)NCCC/C=C\C=C/CC=C.
What is the InChIKey of (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine?
The InChIKey is OBGCDCDPGZKNPD-JPDBVBESSA-N. The full InChI is InChI=1S/C21H28FN/c1-3-5-6-7-8-9-10-11-17-23-21(4-2)16-15-19-13-12-14-20(22)18-19/h2-3,6-9,14,18,21,23H,1,5,10-13,15-17H2/b7-6-,9-8-.
What are the key properties of (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine?
(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine has a molecular weight of 313.46 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine is sourced from PubChem (CID 139308109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).