N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine

C24H21Cl2FN4 — CID 124781785

IUPACN-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C24H21Cl2FN4/c25-20-11-10-17(14-21(20)26)16-31-29-23(24(30-31)19-7-2-1-3-8-19)15-28-13-12-18-6-4-5-9-22(18)27/h1-11,14,28H,12-13,15-16H2
InChIKeyBDOPBASKCKFSNM-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.77
Rot. Bonds8

About N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine

N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 124781785) has the molecular formula C24H21Cl2FN4 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID124781785
Molecular FormulaC24H21Cl2FN4
Molecular Weight455.36 g/mol
Exact Mass454.11
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C24H21Cl2FN4/c25-20-11-10-17(14-21(20)26)16-31-29-23(24(30-31)19-7-2-1-3-8-19)15-28-13-12-18-6-4-5-9-22(18)27/h1-11,14,28H,12-13,15-16H2
InChIKeyBDOPBASKCKFSNM-UHFFFAOYSA-N
XLogP5.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 124781785) is N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccccc1CCNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is BDOPBASKCKFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4/c25-20-11-10-17(14-21(20)26)16-31-29-23(24(30-31)19-7-2-1-3-8-19)15-28-13-12-18-6-4-5-9-22(18)27/h1-11,14,28H,12-13,15-16H2.
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 455.36 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 124781785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).