N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine

C30H26FN3 — CID 70851197

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine
SMILESCc1cc(CNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C30H26FN3/c1-23-21-24(17-18-28(23)31)22-33-29-32-19-20-34(29)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21H,22H2,1H3,(H,32,33)
InChIKeyFBXOCPKWPLPNTP-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.78
Rot. Bonds7

About N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine

N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine (PubChem CID 70851197) has the molecular formula C30H26FN3 and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine
PubChem CID70851197
Molecular FormulaC30H26FN3
Molecular Weight447.56 g/mol
Exact Mass447.21
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine
SMILESCc1cc(CNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C30H26FN3/c1-23-21-24(17-18-28(23)31)22-33-29-32-19-20-34(29)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21H,22H2,1H3,(H,32,33)
InChIKeyFBXOCPKWPLPNTP-UHFFFAOYSA-N
XLogP6.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine (CID 70851197) is N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine is Cc1cc(CNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine?
The InChIKey is FBXOCPKWPLPNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3/c1-23-21-24(17-18-28(23)31)22-33-29-32-19-20-34(29)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21H,22H2,1H3,(H,32,33).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine?
N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine has a molecular weight of 447.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-1-tritylimidazol-2-amine is sourced from PubChem (CID 70851197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).