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

C12H12BrF3N4 — CID 115511799

IUPAC2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCn1cnc(CCNc2ccc(C(F)(F)F)cc2Br)n1
InChIInChI=1S/C12H12BrF3N4/c1-20-7-18-11(19-20)4-5-17-10-3-2-8(6-9(10)13)12(14,15)16/h2-3,6-7,17H,4-5H2,1H3
InChIKeyYMPGQAWJCLMLRA-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.25
Rot. Bonds4

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

2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 115511799) has the molecular formula C12H12BrF3N4 and a molecular weight of 349.15 g/mol. Its IUPAC name is 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID115511799
Molecular FormulaC12H12BrF3N4
Molecular Weight349.15 g/mol
Exact Mass348.02
IUPAC Name2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCn1cnc(CCNc2ccc(C(F)(F)F)cc2Br)n1
InChIInChI=1S/C12H12BrF3N4/c1-20-7-18-11(19-20)4-5-17-10-3-2-8(6-9(10)13)12(14,15)16/h2-3,6-7,17H,4-5H2,1H3
InChIKeyYMPGQAWJCLMLRA-UHFFFAOYSA-N
XLogP3.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716067
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
2-bromo-N-[2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)aniline
CID 115511442
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
CID 115511634
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline (CID 115511799) is 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline is Cn1cnc(CCNc2ccc(C(F)(F)F)cc2Br)n1.
What is the InChIKey of 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is YMPGQAWJCLMLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4/c1-20-7-18-11(19-20)4-5-17-10-3-2-8(6-9(10)13)12(14,15)16/h2-3,6-7,17H,4-5H2,1H3.
What are the key properties of 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 349.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).