1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H16BrFN4 — CID 103777561

IUPAC1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCCn1cnnc1CNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN4/c1-3-19-8-17-18-13(19)7-16-9(2)11-5-4-10(15)6-12(11)14/h4-6,8-9,16H,3,7H2,1-2H3
InChIKeyJMTGBDVZSFHCEL-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.05
Rot. Bonds5

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

1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 103777561) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID103777561
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCCn1cnnc1CNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN4/c1-3-19-8-17-18-13(19)7-16-9(2)11-5-4-10(15)6-12(11)14/h4-6,8-9,16H,3,7H2,1-2H3
InChIKeyJMTGBDVZSFHCEL-UHFFFAOYSA-N
XLogP3.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(5-fluoro-2-pyridinyl)ethanamine
CID 103894751
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103777568
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-4-methylphenyl)ethanamine
CID 103777622
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 97230173
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
1-(2-bromo-4-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 103776784
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 115709775
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007
1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 103778187
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
1-(2-bromo-4-fluorophenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 103901299

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 103777561) is 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine is CCn1cnnc1CNC(C)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is JMTGBDVZSFHCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-3-19-8-17-18-13(19)7-16-9(2)11-5-4-10(15)6-12(11)14/h4-6,8-9,16H,3,7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 327.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103777561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).