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

C14H18BrFN4 — CID 114906400

IUPAC1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NC)c1ccc(Br)cc1F
InChIInChI=1S/C14H18BrFN4/c1-3-6-20-14(18-9-19-20)8-13(17-2)11-5-4-10(15)7-12(11)16/h4-5,7,9,13,17H,3,6,8H2,1-2H3
InChIKeyMTGSUNUHSQYOGU-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.09
Rot. Bonds6

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

1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 114906400) has the molecular formula C14H18BrFN4 and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID114906400
Molecular FormulaC14H18BrFN4
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NC)c1ccc(Br)cc1F
InChIInChI=1S/C14H18BrFN4/c1-3-6-20-14(18-9-19-20)8-13(17-2)11-5-4-10(15)7-12(11)16/h4-5,7,9,13,17H,3,6,8H2,1-2H3
InChIKeyMTGSUNUHSQYOGU-UHFFFAOYSA-N
XLogP3.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-chlorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002924
1-(4-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002922
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003000
1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002257
1-(2-iodophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002993
[1-(2-bromo-3-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319144
[2-(2-propyl-1,2,4-triazol-3-yl)-1-(3,4,5-trifluorophenyl)ethyl]hydrazine
CID 105208183
[1-(2,4-difluoro-5-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319210
1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001989
1,2-bis(4-bromo-2-fluorophenyl)-N-methylethanamine
CID 114906489
1-(3-methoxy-4-pyridinyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105065787

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 114906400) is 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(NC)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MTGSUNUHSQYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4/c1-3-6-20-14(18-9-19-20)8-13(17-2)11-5-4-10(15)7-12(11)16/h4-5,7,9,13,17H,3,6,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 341.23 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 114906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).