5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C15H21ClFN5 — CID 56665411

IUPAC5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N(Cc2ccc(F)cc2)C(N)=N1
InChIInChI=1S/C15H20FN5.ClH/c16-12-6-4-11(5-7-12)10-21-14(18)19-13(17)20-15(21)8-2-1-3-9-15;/h4-7H,1-3,8-10H2,(H4,17,18,19,20);1H
InChIKeyBDRKKMXVPGRGEC-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.35
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 56665411) has the molecular formula C15H21ClFN5 and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID56665411
Molecular FormulaC15H21ClFN5
Molecular Weight325.82 g/mol
Exact Mass325.15
IUPAC Name5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N(Cc2ccc(F)cc2)C(N)=N1
InChIInChI=1S/C15H20FN5.ClH/c16-12-6-4-11(5-7-12)10-21-14(18)19-13(17)20-15(21)8-2-1-3-9-15;/h4-7H,1-3,8-10H2,(H4,17,18,19,20);1H
InChIKeyBDRKKMXVPGRGEC-UHFFFAOYSA-N
XLogP2.35
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 56665411) is 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCCCC2)N(Cc2ccc(F)cc2)C(N)=N1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is BDRKKMXVPGRGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5.ClH/c16-12-6-4-11(5-7-12)10-21-14(18)19-13(17)20-15(21)8-2-1-3-9-15;/h4-7H,1-3,8-10H2,(H4,17,18,19,20);1H.
What are the key properties of 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 325.82 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 56665411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).