2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline

C11H12BrClF3NO — CID 115512285

IUPAC2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCOCCCl)c(Br)c1
InChIInChI=1S/C11H12BrClF3NO/c12-9-7-8(11(14,15)16)1-2-10(9)17-4-6-18-5-3-13/h1-2,7,17H,3-6H2
InChIKeyQKFIXDSWTGDZGM-UHFFFAOYSA-N
MW346.57 g/mol
LogP4.14
Rot. Bonds6

About 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline

2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 115512285) has the molecular formula C11H12BrClF3NO and a molecular weight of 346.57 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
PubChem CID115512285
Molecular FormulaC11H12BrClF3NO
Molecular Weight346.57 g/mol
Exact Mass344.97
IUPAC Name2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCOCCCl)c(Br)c1
InChIInChI=1S/C11H12BrClF3NO/c12-9-7-8(11(14,15)16)1-2-10(9)17-4-6-18-5-3-13/h1-2,7,17H,3-6H2
InChIKeyQKFIXDSWTGDZGM-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2-cyclopentyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511700
2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511701
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
2-bromo-N-(2-piperidin-4-yloxyethyl)-4-(trifluoromethyl)aniline
CID 115511910
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
CID 106214514
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,4-bis(trifluoromethyl)aniline
CID 135259065
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline (CID 115512285) is 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCOCCCl)c(Br)c1.
What is the InChIKey of 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is QKFIXDSWTGDZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF3NO/c12-9-7-8(11(14,15)16)1-2-10(9)17-4-6-18-5-3-13/h1-2,7,17H,3-6H2.
What are the key properties of 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 346.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115512285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).