3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline

C12H15BrF3NO — CID 106452141

IUPAC3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
SMILESCCCOCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO/c1-2-4-18-5-3-17-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17H,2-5H2,1H3
InChIKeyKBJOOKKNQOWNOC-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.31
Rot. Bonds6

About 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline

3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline (PubChem CID 106452141) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
PubChem CID106452141
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
SMILESCCCOCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO/c1-2-4-18-5-3-17-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17H,2-5H2,1H3
InChIKeyKBJOOKKNQOWNOC-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
CID 65490231
3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
CID 65490632
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
CID 65491796
4-bromo-N-(2-propoxyethyl)aniline
CID 62582650
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
2-[3-bromo-5-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 65490633
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 113493159
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
CID 103179547
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491586
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65489813
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide
CID 106066843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline (CID 106452141) is 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline is CCCOCCNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline?
The InChIKey is KBJOOKKNQOWNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-2-4-18-5-3-17-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17H,2-5H2,1H3.
What are the key properties of 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline has a molecular weight of 326.16 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 106452141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).