N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline

C9H10BrClFNO — CID 88610515

IUPACN-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline
SMILESCC(C)(Br)ONc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10BrClFNO/c1-9(2,10)14-13-6-3-4-8(12)7(11)5-6/h3-5,13H,1-2H3
InChIKeyYLNJPPQYYNONIT-UHFFFAOYSA-N
MW282.54 g/mol
LogP3.95
Rot. Bonds3

About N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline

N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline (PubChem CID 88610515) has the molecular formula C9H10BrClFNO and a molecular weight of 282.54 g/mol. Its IUPAC name is N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline
PubChem CID88610515
Molecular FormulaC9H10BrClFNO
Molecular Weight282.54 g/mol
Exact Mass280.96
IUPAC NameN-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline
SMILESCC(C)(Br)ONc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10BrClFNO/c1-9(2,10)14-13-6-3-4-8(12)7(11)5-6/h3-5,13H,1-2H3
InChIKeyYLNJPPQYYNONIT-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
1-N-(3-chloro-4-fluorophenyl)-2-methylpropane-1,2-diamine
CID 83705089
2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol
CID 83108081
N-(3-chloro-4-fluorophenyl)sulfamoyl chloride
CID 84760554
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline?
The IUPAC name of N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline (CID 88610515) is N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline?
The canonical SMILES for N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline is CC(C)(Br)ONc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline?
The InChIKey is YLNJPPQYYNONIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFNO/c1-9(2,10)14-13-6-3-4-8(12)7(11)5-6/h3-5,13H,1-2H3.
What are the key properties of N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline?
N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline has a molecular weight of 282.54 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline is sourced from PubChem (CID 88610515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).