(1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine

C15H24FN3 — CID 163685226

IUPAC(1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine
SMILESC=C(N)/C(=C/NC(C)C)N(C)C1=CCC(F)C=CC1
InChIInChI=1S/C15H24FN3/c1-11(2)18-10-15(12(3)17)19(4)14-7-5-6-13(16)8-9-14/h5-6,9-11,13,18H,3,7-8,17H2,1-2,4H3/b15-10-
InChIKeyJOHJEXXJWUAAEY-GDNBJRDFSA-N
MW265.38 g/mol
LogP2.80
Rot. Bonds5

About (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine

(1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine (PubChem CID 163685226) has the molecular formula C15H24FN3 and a molecular weight of 265.38 g/mol. Its IUPAC name is (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine.

Molecular Properties

Compound Name(1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine
PubChem CID163685226
Molecular FormulaC15H24FN3
Molecular Weight265.38 g/mol
Exact Mass265.20
IUPAC Name(1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine
SMILESC=C(N)/C(=C/NC(C)C)N(C)C1=CCC(F)C=CC1
InChIInChI=1S/C15H24FN3/c1-11(2)18-10-15(12(3)17)19(4)14-7-5-6-13(16)8-9-14/h5-6,9-11,13,18H,3,7-8,17H2,1-2,4H3/b15-10-
InChIKeyJOHJEXXJWUAAEY-GDNBJRDFSA-N
XLogP2.80
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine?
The IUPAC name of (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine (CID 163685226) is (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine.
What is the SMILES notation for (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine?
The canonical SMILES for (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine is C=C(N)/C(=C/NC(C)C)N(C)C1=CCC(F)C=CC1.
What is the InChIKey of (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine?
The InChIKey is JOHJEXXJWUAAEY-GDNBJRDFSA-N. The full InChI is InChI=1S/C15H24FN3/c1-11(2)18-10-15(12(3)17)19(4)14-7-5-6-13(16)8-9-14/h5-6,9-11,13,18H,3,7-8,17H2,1-2,4H3/b15-10-.
What are the key properties of (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine?
(1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine has a molecular weight of 265.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-N-(4-fluorocyclohepta-1,5-dien-1-yl)-2-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,2,3-triamine is sourced from PubChem (CID 163685226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).