(1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine

C19H25FN2 — CID 167055866

IUPAC(1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine
SMILESC=C/C(=C\NC1=CC=C(F)C=CC1)C(=C)NC1CCCCC1
InChIInChI=1S/C19H25FN2/c1-3-16(15(2)22-19-9-5-4-6-10-19)14-21-18-11-7-8-17(20)12-13-18/h3,7-8,12-14,19,21-22H,1-2,4-6,9-11H2/b16-14+
InChIKeyFIXHDPKCIPHVQP-JQIJEIRASA-N
MW300.42 g/mol
LogP4.78
Rot. Bonds6

About (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine

(1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine (PubChem CID 167055866) has the molecular formula C19H25FN2 and a molecular weight of 300.42 g/mol. Its IUPAC name is (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine
PubChem CID167055866
Molecular FormulaC19H25FN2
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Name(1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine
SMILESC=C/C(=C\NC1=CC=C(F)C=CC1)C(=C)NC1CCCCC1
InChIInChI=1S/C19H25FN2/c1-3-16(15(2)22-19-9-5-4-6-10-19)14-21-18-11-7-8-17(20)12-13-18/h3,7-8,12-14,19,21-22H,1-2,4-6,9-11H2/b16-14+
InChIKeyFIXHDPKCIPHVQP-JQIJEIRASA-N
XLogP4.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine (CID 167055866) is (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine is C=C/C(=C\NC1=CC=C(F)C=CC1)C(=C)NC1CCCCC1.
What is the InChIKey of (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine?
The InChIKey is FIXHDPKCIPHVQP-JQIJEIRASA-N. The full InChI is InChI=1S/C19H25FN2/c1-3-16(15(2)22-19-9-5-4-6-10-19)14-21-18-11-7-8-17(20)12-13-18/h3,7-8,12-14,19,21-22H,1-2,4-6,9-11H2/b16-14+.
What are the key properties of (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine?
(1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine has a molecular weight of 300.42 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-N-cyclohexyl-2-ethenyl-1-N-(4-fluorocyclohepta-1,3,5-trien-1-yl)buta-1,3-diene-1,3-diamine is sourced from PubChem (CID 167055866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).