1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride

C19H25F6N4P — CID 11213187

IUPAC1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride
SMILESCC(C)(C)c1ccc(CNCc2ccc(CN=[N+]=[N-])cc2)cc1.F.FP(F)(F)(F)F
InChIInChI=1S/C19H24N4.F5P.FH/c1-19(2,3)18-10-8-16(9-11-18)13-21-12-15-4-6-17(7-5-15)14-22-23-20;1-6(2,3,4)5;/h4-11,21H,12-14H2,1-3H3;;1H
InChIKeyARMTYDAYXRPRDK-UHFFFAOYSA-N
MW454.40 g/mol
LogP8.20
Rot. Bonds6

About 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride

1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride (PubChem CID 11213187) has the molecular formula C19H25F6N4P and a molecular weight of 454.40 g/mol. Its IUPAC name is 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride.

Molecular Properties

Compound Name1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride
PubChem CID11213187
Molecular FormulaC19H25F6N4P
Molecular Weight454.40 g/mol
Exact Mass454.17
IUPAC Name1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride
SMILESCC(C)(C)c1ccc(CNCc2ccc(CN=[N+]=[N-])cc2)cc1.F.FP(F)(F)(F)F
InChIInChI=1S/C19H24N4.F5P.FH/c1-19(2,3)18-10-8-16(9-11-18)13-21-12-15-4-6-17(7-5-15)14-22-23-20;1-6(2,3,4)5;/h4-11,21H,12-14H2,1-3H3;;1H
InChIKeyARMTYDAYXRPRDK-UHFFFAOYSA-N
XLogP8.20
TPSA60.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride?
The IUPAC name of 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride (CID 11213187) is 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride.
What is the SMILES notation for 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride?
The canonical SMILES for 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride is CC(C)(C)c1ccc(CNCc2ccc(CN=[N+]=[N-])cc2)cc1.F.FP(F)(F)(F)F.
What is the InChIKey of 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride?
The InChIKey is ARMTYDAYXRPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4.F5P.FH/c1-19(2,3)18-10-8-16(9-11-18)13-21-12-15-4-6-17(7-5-15)14-22-23-20;1-6(2,3,4)5;/h4-11,21H,12-14H2,1-3H3;;1H.
What are the key properties of 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride?
1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride has a molecular weight of 454.40 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azidomethyl)phenyl]-N-[(4-tert-butylphenyl)methyl]methanamine;pentafluoro-λ5-phosphane;hydrofluoride is sourced from PubChem (CID 11213187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).