2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine

C11H12ClFN4 — CID 102858574

IUPAC2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2cccc(Cl)c2F)nn1
InChIInChI=1S/C11H12ClFN4/c12-10-3-1-2-8(11(10)13)6-17-7-9(4-5-14)15-16-17/h1-3,7H,4-6,14H2
InChIKeyCCJSXYBKFYAYTK-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.62
Rot. Bonds4

About 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine

2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 102858574) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID102858574
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2cccc(Cl)c2F)nn1
InChIInChI=1S/C11H12ClFN4/c12-10-3-1-2-8(11(10)13)6-17-7-9(4-5-14)15-16-17/h1-3,7H,4-6,14H2
InChIKeyCCJSXYBKFYAYTK-UHFFFAOYSA-N
XLogP1.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethanol
CID 55066656
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
2-[1-[2-(2,6-dichlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642379
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methanamine
CID 102861719
2-[1-[[2-(difluoromethoxy)phenyl]methyl]triazol-4-yl]ethanamine
CID 116642290
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539145
2-[1-(2-fluoroethyl)triazol-4-yl]ethanamine
CID 116642361
[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 107309596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine (CID 102858574) is 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine is NCCc1cn(Cc2cccc(Cl)c2F)nn1.
What is the InChIKey of 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is CCJSXYBKFYAYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c12-10-3-1-2-8(11(10)13)6-17-7-9(4-5-14)15-16-17/h1-3,7H,4-6,14H2.
What are the key properties of 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine?
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 254.70 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 102858574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).