1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine

C13H16F2N4 — CID 105002128

IUPAC1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCCn1ncnc1CC(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N4/c1-2-19-13(17-8-18-19)7-10(16)5-9-3-4-11(14)12(15)6-9/h3-4,6,8,10H,2,5,7,16H2,1H3
InChIKeyAFFHJGDJEXZJAK-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.69
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine

1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine (PubChem CID 105002128) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
PubChem CID105002128
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCCn1ncnc1CC(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N4/c1-2-19-13(17-8-18-19)7-10(16)5-9-3-4-11(14)12(15)6-9/h3-4,6,8,10H,2,5,7,16H2,1H3
InChIKeyAFFHJGDJEXZJAK-UHFFFAOYSA-N
XLogP1.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-3-naphthalen-2-ylpropan-2-amine
CID 105161829
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
1-(2-ethyl-1,2,4-triazol-3-yl)octan-2-amine
CID 105002075
[1-(2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105219430
[1-(4-chloro-2-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105217914
1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66146421
1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002208
2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79441816
1-(3,4-difluorophenyl)-3-(furan-3-yl)propan-2-amine
CID 105030036
1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine
CID 104997887
1-(3,5-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001811
1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66056088

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine (CID 105002128) is 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine is CCn1ncnc1CC(N)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The InChIKey is AFFHJGDJEXZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-2-19-13(17-8-18-19)7-10(16)5-9-3-4-11(14)12(15)6-9/h3-4,6,8,10H,2,5,7,16H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine has a molecular weight of 266.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine is sourced from PubChem (CID 105002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).