1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14ClFN4 — CID 104997495

IUPAC1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFN4/c1-15-10(6-11-16-7-17-18(11)2)8-4-3-5-9(14)12(8)13/h3-5,7,10,15H,6H2,1-2H3
InChIKeyAAKDGUGTBCBOSO-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.11
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997495) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997495
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFN4/c1-15-10(6-11-16-7-17-18(11)2)8-4-3-5-9(14)12(8)13/h3-5,7,10,15H,6H2,1-2H3
InChIKeyAAKDGUGTBCBOSO-UHFFFAOYSA-N
XLogP2.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-3-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001821
1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997772
1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997588
1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997834
1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997646
1,2-bis(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032290
1-(2,6-dimethylphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114027109
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114022140
1-(2,6-dimethyl-3-pyridinyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159439
(2R)-2-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 130642132
1-(2,6-dimethoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997696
[1-(2-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 105322944

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997495) is 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is AAKDGUGTBCBOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-15-10(6-11-16-7-17-18(11)2)8-4-3-5-9(14)12(8)13/h3-5,7,10,15H,6H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).