[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine

C11H9ClF4N4 — CID 94943519

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2c(F)cccc2Cl)c1C(F)(F)F
InChIInChI=1S/C11H9ClF4N4/c12-7-2-1-3-8(13)6(7)5-20-10(11(14,15)16)9(4-17)18-19-20/h1-3H,4-5,17H2
InChIKeyBQTRHFXPPFTXON-UHFFFAOYSA-N
MW308.67 g/mol
LogP2.60
Rot. Bonds3

About [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine

[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine (PubChem CID 94943519) has the molecular formula C11H9ClF4N4 and a molecular weight of 308.67 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine
PubChem CID94943519
Molecular FormulaC11H9ClF4N4
Molecular Weight308.67 g/mol
Exact Mass308.05
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2c(F)cccc2Cl)c1C(F)(F)F
InChIInChI=1S/C11H9ClF4N4/c12-7-2-1-3-8(13)6(7)5-20-10(11(14,15)16)9(4-17)18-19-20/h1-3H,4-5,17H2
InChIKeyBQTRHFXPPFTXON-UHFFFAOYSA-N
XLogP2.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanamine
CID 82697868
[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943290
[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203357
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702486
N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine
CID 4638651
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
2-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylimidazol-4-yl]ethanamine
CID 82304935
5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine
CID 112654981
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
CID 82204281
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine (CID 94943519) is [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine is NCc1nnn(Cc2c(F)cccc2Cl)c1C(F)(F)F.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine?
The InChIKey is BQTRHFXPPFTXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N4/c12-7-2-1-3-8(13)6(7)5-20-10(11(14,15)16)9(4-17)18-19-20/h1-3H,4-5,17H2.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine?
[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine has a molecular weight of 308.67 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94943519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).