[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine

C10H8Cl3FN4 — CID 94937660

IUPAC[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc(F)c2)c1C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl3FN4/c11-10(12,13)9-8(5-15)16-17-18(9)7-3-1-2-6(14)4-7/h1-4H,5,15H2
InChIKeyBQRMXZLAGQAPJS-UHFFFAOYSA-N
MW309.56 g/mol
LogP2.69
Rot. Bonds2

About [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine

[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine (PubChem CID 94937660) has the molecular formula C10H8Cl3FN4 and a molecular weight of 309.56 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
PubChem CID94937660
Molecular FormulaC10H8Cl3FN4
Molecular Weight309.56 g/mol
Exact Mass307.98
IUPAC Name[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc(F)c2)c1C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl3FN4/c11-10(12,13)9-8(5-15)16-17-18(9)7-3-1-2-6(14)4-7/h1-4H,5,15H2
InChIKeyBQRMXZLAGQAPJS-UHFFFAOYSA-N
XLogP2.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82197137
[5-tert-butyl-1-(3-methylsulfanylphenyl)triazol-4-yl]methanamine
CID 82200919
4-(chloromethyl)-1-(3-fluorophenyl)-5-methyltriazole
CID 56769520
(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264
[5-(2-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanol
CID 82197077
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94939947
[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 94937203
3-(aminomethyl)-1-(3-fluorophenyl)pyrazol-5-amine
CID 83864514
6-(aminomethyl)-2-(3-fluorophenyl)-5-hydroxypyridazin-3-one
CID 82421930
[1-(3-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 56686728
N-(2-amino-2-methylpropyl)-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119628217
[5-(3-fluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207879

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine (CID 94937660) is [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine is NCc1nnn(-c2cccc(F)c2)c1C(Cl)(Cl)Cl.
What is the InChIKey of [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
The InChIKey is BQRMXZLAGQAPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3FN4/c11-10(12,13)9-8(5-15)16-17-18(9)7-3-1-2-6(14)4-7/h1-4H,5,15H2.
What are the key properties of [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine?
[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine has a molecular weight of 309.56 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94937660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).