N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine

C24H28ClFN4 — CID 124782686

IUPACN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine
SMILESFc1cccc(Cl)c1Cn1nc(CNC2CCCCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C24H28ClFN4/c25-21-14-9-15-22(26)20(21)17-30-28-23(24(29-30)18-10-5-4-6-11-18)16-27-19-12-7-2-1-3-8-13-19/h4-6,9-11,14-15,19,27H,1-3,7-8,12-13,16-17H2
InChIKeyIWMSKASMGRZHBN-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.99
Rot. Bonds6

About N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine

N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine (PubChem CID 124782686) has the molecular formula C24H28ClFN4 and a molecular weight of 426.97 g/mol. Its IUPAC name is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine
PubChem CID124782686
Molecular FormulaC24H28ClFN4
Molecular Weight426.97 g/mol
Exact Mass426.20
IUPAC NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine
SMILESFc1cccc(Cl)c1Cn1nc(CNC2CCCCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C24H28ClFN4/c25-21-14-9-15-22(26)20(21)17-30-28-23(24(29-30)18-10-5-4-6-11-18)16-27-19-12-7-2-1-3-8-13-19/h4-6,9-11,14-15,19,27H,1-3,7-8,12-13,16-17H2
InChIKeyIWMSKASMGRZHBN-UHFFFAOYSA-N
XLogP5.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
The IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine (CID 124782686) is N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine.
What is the SMILES notation for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
The canonical SMILES for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine is Fc1cccc(Cl)c1Cn1nc(CNC2CCCCCCC2)c(-c2ccccc2)n1.
What is the InChIKey of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
The InChIKey is IWMSKASMGRZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4/c25-21-14-9-15-22(26)20(21)17-30-28-23(24(29-30)18-10-5-4-6-11-18)16-27-19-12-7-2-1-3-8-13-19/h4-6,9-11,14-15,19,27H,1-3,7-8,12-13,16-17H2.
What are the key properties of N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine has a molecular weight of 426.97 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine is sourced from PubChem (CID 124782686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).