(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine

C16H23FN2 — CID 154979166

IUPAC(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine
SMILESCC/C(=C\C(C)=C/NC)NCC1=CCC=C(F)C=C1
InChIInChI=1S/C16H23FN2/c1-4-16(10-13(2)11-18-3)19-12-14-6-5-7-15(17)9-8-14/h6-11,18-19H,4-5,12H2,1-3H3/b13-11-,16-10+
InChIKeyHFQNBXRPQDJXCS-INBGBAMISA-N
MW262.37 g/mol
LogP3.73
Rot. Bonds6

About (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine

(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine (PubChem CID 154979166) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine
PubChem CID154979166
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine
SMILESCC/C(=C\C(C)=C/NC)NCC1=CCC=C(F)C=C1
InChIInChI=1S/C16H23FN2/c1-4-16(10-13(2)11-18-3)19-12-14-6-5-7-15(17)9-8-14/h6-11,18-19H,4-5,12H2,1-3H3/b13-11-,16-10+
InChIKeyHFQNBXRPQDJXCS-INBGBAMISA-N
XLogP3.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.73
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 (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine (CID 154979166) is (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine is CC/C(=C\C(C)=C/NC)NCC1=CCC=C(F)C=C1.
What is the InChIKey of (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine?
The InChIKey is HFQNBXRPQDJXCS-INBGBAMISA-N. The full InChI is InChI=1S/C16H23FN2/c1-4-16(10-13(2)11-18-3)19-12-14-6-5-7-15(17)9-8-14/h6-11,18-19H,4-5,12H2,1-3H3/b13-11-,16-10+.
What are the key properties of (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine?
(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine has a molecular weight of 262.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 154979166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).