3-bromo-2-(3,3,3-trifluoropropoxy)aniline

C9H9BrF3NO — CID 81499266

IUPAC3-bromo-2-(3,3,3-trifluoropropoxy)aniline
SMILESNc1cccc(Br)c1OCCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c10-6-2-1-3-7(14)8(6)15-5-4-9(11,12)13/h1-3H,4-5,14H2
InChIKeyQOYFNNPDBZZKNS-UHFFFAOYSA-N
MW284.07 g/mol
LogP3.36
Rot. Bonds3

About 3-bromo-2-(3,3,3-trifluoropropoxy)aniline

3-bromo-2-(3,3,3-trifluoropropoxy)aniline (PubChem CID 81499266) has the molecular formula C9H9BrF3NO and a molecular weight of 284.07 g/mol. Its IUPAC name is 3-bromo-2-(3,3,3-trifluoropropoxy)aniline.

Molecular Properties

Compound Name3-bromo-2-(3,3,3-trifluoropropoxy)aniline
PubChem CID81499266
Molecular FormulaC9H9BrF3NO
Molecular Weight284.07 g/mol
Exact Mass282.98
IUPAC Name3-bromo-2-(3,3,3-trifluoropropoxy)aniline
SMILESNc1cccc(Br)c1OCCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c10-6-2-1-3-7(14)8(6)15-5-4-9(11,12)13/h1-3H,4-5,14H2
InChIKeyQOYFNNPDBZZKNS-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,3-trifluoropropoxy)naphthalen-1-amine
CID 64552253
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
4-[(2-amino-6-bromophenoxy)methyl]phenol
CID 81499279
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
3-bromo-2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511844
3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
CID 103032548
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
CID 115513176
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
5-bromo-4-(3,3,3-trifluoropropoxy)pyrimidin-2-amine
CID 82956709

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,3,3-trifluoropropoxy)aniline?
The IUPAC name of 3-bromo-2-(3,3,3-trifluoropropoxy)aniline (CID 81499266) is 3-bromo-2-(3,3,3-trifluoropropoxy)aniline.
What is the SMILES notation for 3-bromo-2-(3,3,3-trifluoropropoxy)aniline?
The canonical SMILES for 3-bromo-2-(3,3,3-trifluoropropoxy)aniline is Nc1cccc(Br)c1OCCC(F)(F)F.
What is the InChIKey of 3-bromo-2-(3,3,3-trifluoropropoxy)aniline?
The InChIKey is QOYFNNPDBZZKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c10-6-2-1-3-7(14)8(6)15-5-4-9(11,12)13/h1-3H,4-5,14H2.
What are the key properties of 3-bromo-2-(3,3,3-trifluoropropoxy)aniline?
3-bromo-2-(3,3,3-trifluoropropoxy)aniline has a molecular weight of 284.07 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,3,3-trifluoropropoxy)aniline is sourced from PubChem (CID 81499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).