3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline

C10H10BrF4NO — CID 113326202

IUPAC3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCCC(F)(F)F
InChIInChI=1S/C10H10BrF4NO/c11-7-4-6(12)5-8(16)9(7)17-3-1-2-10(13,14)15/h4-5H,1-3,16H2
InChIKeyYKDLVDIKTWPVGG-UHFFFAOYSA-N
MW316.09 g/mol
LogP3.89
Rot. Bonds4

About 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline

3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline (PubChem CID 113326202) has the molecular formula C10H10BrF4NO and a molecular weight of 316.09 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
PubChem CID113326202
Molecular FormulaC10H10BrF4NO
Molecular Weight316.09 g/mol
Exact Mass314.99
IUPAC Name3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCCC(F)(F)F
InChIInChI=1S/C10H10BrF4NO/c11-7-4-6(12)5-8(16)9(7)17-3-1-2-10(13,14)15/h4-5H,1-3,16H2
InChIKeyYKDLVDIKTWPVGG-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.09
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
CID 80698590
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910960
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656
3-(2-amino-6-bromo-4-fluorophenoxy)-N-methylpropanamide
CID 62326726
3-bromo-5-fluoro-2-(2-pyridin-2-ylethoxy)aniline
CID 60892612
3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline
CID 107898603
3-bromo-2-(3,3,3-trifluoropropoxy)aniline
CID 81499266
3-bromo-2-[(2-bromophenyl)methoxy]-5-fluoroaniline
CID 43379358
3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107910959

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline (CID 113326202) is 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline is Nc1cc(F)cc(Br)c1OCCCC(F)(F)F.
What is the InChIKey of 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline?
The InChIKey is YKDLVDIKTWPVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF4NO/c11-7-4-6(12)5-8(16)9(7)17-3-1-2-10(13,14)15/h4-5H,1-3,16H2.
What are the key properties of 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline?
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline has a molecular weight of 316.09 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline is sourced from PubChem (CID 113326202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).