(3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine

C25H41FN2 — CID 170202071

IUPAC(3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine
SMILESCC/C=C/NCC/C(=C\C(=C\CC)CC(C)(C)C)NC1=CCCC(C(C)F)=C1
InChIInChI=1S/C25H41FN2/c1-7-9-15-27-16-14-24(17-21(11-8-2)19-25(4,5)6)28-23-13-10-12-22(18-23)20(3)26/h9,11,13,15,17-18,20,27-28H,7-8,10,12,14,16,19H2,1-6H3/b15-9+,21-11-,24-17+
InChIKeyVRJGNTTXHAXNHO-BHRRGJDASA-N
MW388.62 g/mol
LogP7.10
Rot. Bonds11

About (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine

(3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine (PubChem CID 170202071) has the molecular formula C25H41FN2 and a molecular weight of 388.62 g/mol. Its IUPAC name is (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name(3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine
PubChem CID170202071
Molecular FormulaC25H41FN2
Molecular Weight388.62 g/mol
Exact Mass388.33
IUPAC Name(3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine
SMILESCC/C=C/NCC/C(=C\C(=C\CC)CC(C)(C)C)NC1=CCCC(C(C)F)=C1
InChIInChI=1S/C25H41FN2/c1-7-9-15-27-16-14-24(17-21(11-8-2)19-25(4,5)6)28-23-13-10-12-22(18-23)20(3)26/h9,11,13,15,17-18,20,27-28H,7-8,10,12,14,16,19H2,1-6H3/b15-9+,21-11-,24-17+
InChIKeyVRJGNTTXHAXNHO-BHRRGJDASA-N
XLogP7.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine?
The IUPAC name of (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine (CID 170202071) is (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine.
What is the SMILES notation for (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine?
The canonical SMILES for (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine is CC/C=C/NCC/C(=C\C(=C\CC)CC(C)(C)C)NC1=CCCC(C(C)F)=C1.
What is the InChIKey of (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine?
The InChIKey is VRJGNTTXHAXNHO-BHRRGJDASA-N. The full InChI is InChI=1S/C25H41FN2/c1-7-9-15-27-16-14-24(17-21(11-8-2)19-25(4,5)6)28-23-13-10-12-22(18-23)20(3)26/h9,11,13,15,17-18,20,27-28H,7-8,10,12,14,16,19H2,1-6H3/b15-9+,21-11-,24-17+.
What are the key properties of (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine?
(3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine has a molecular weight of 388.62 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-N-[(E)-but-1-enyl]-5-(2,2-dimethylpropyl)-3-N-[5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]octa-3,5-diene-1,3-diamine is sourced from PubChem (CID 170202071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).