1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C15H20BrFN4 — CID 114887203

IUPAC1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C(C)C)c1c(F)cccc1Br
InChIInChI=1S/C15H20BrFN4/c1-4-18-13(15-11(16)6-5-7-12(15)17)8-14-19-9-20-21(14)10(2)3/h5-7,9-10,13,18H,4,8H2,1-3H3
InChIKeyBMZHWWXBCKTWNP-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.65
Rot. Bonds6

About 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 114887203) has the molecular formula C15H20BrFN4 and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID114887203
Molecular FormulaC15H20BrFN4
Molecular Weight355.26 g/mol
Exact Mass354.09
IUPAC Name1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C(C)C)c1c(F)cccc1Br
InChIInChI=1S/C15H20BrFN4/c1-4-18-13(15-11(16)6-5-7-12(15)17)8-14-19-9-20-21(14)10(2)3/h5-7,9-10,13,18H,4,8H2,1-3H3
InChIKeyBMZHWWXBCKTWNP-UHFFFAOYSA-N
XLogP3.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methoxyethanamine
CID 114887178
N-ethyl-1-(2-iodophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999681
1-(2-bromo-6-fluorophenyl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 114559964
1-(2-chloro-6-fluorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001881
1-(2,6-difluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 115813882
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114887192
1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997809
N-ethyl-1-(3-ethylthiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999726
N-ethyl-1-(6-methoxypyridazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 103374498
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
N-ethyl-1-(3-ethyl-1-methylpyrazol-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 105160496
5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 79454619

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 114887203) is 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CCNC(Cc1ncnn1C(C)C)c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is BMZHWWXBCKTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN4/c1-4-18-13(15-11(16)6-5-7-12(15)17)8-14-19-9-20-21(14)10(2)3/h5-7,9-10,13,18H,4,8H2,1-3H3.
What are the key properties of 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 355.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 114887203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).