4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline

C12H7BrClF2NO — CID 54902585

IUPAC4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline
SMILESNc1cc(F)c(Oc2ccc(Br)cc2Cl)c(F)c1
InChIInChI=1S/C12H7BrClF2NO/c13-6-1-2-11(8(14)3-6)18-12-9(15)4-7(17)5-10(12)16/h1-5H,17H2
InChIKeyKJJOLKGRXJDILB-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.76
Rot. Bonds2

About 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline

4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline (PubChem CID 54902585) has the molecular formula C12H7BrClF2NO and a molecular weight of 334.55 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline
PubChem CID54902585
Molecular FormulaC12H7BrClF2NO
Molecular Weight334.55 g/mol
Exact Mass332.94
IUPAC Name4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline
SMILESNc1cc(F)c(Oc2ccc(Br)cc2Cl)c(F)c1
InChIInChI=1S/C12H7BrClF2NO/c13-6-1-2-11(8(14)3-6)18-12-9(15)4-7(17)5-10(12)16/h1-5H,17H2
InChIKeyKJJOLKGRXJDILB-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.76
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-(2-chloro-4-fluorophenoxy)-3,5-difluoroaniline
CID 54902948
4-(4-bromo-2-chlorophenoxy)benzene-1,2-diamine
CID 106748354
4-(6-bromonaphthalen-2-yl)oxy-3,5-difluoroaniline
CID 63456932
2-(4-bromo-2-chlorophenoxy)pyrimidin-5-amine
CID 61145640
[4-(2,4-dibromophenoxy)-3,5-difluorophenyl]methanamine
CID 64720890
6-bromo-4-fluoronaphthalen-2-amine
CID 115043475
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
3-amino-2-(4-bromo-2-chlorophenoxy)benzamide
CID 112579736
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642
[4-(4-bromo-2-chlorophenoxy)-3-chlorophenyl]methanamine
CID 63458084
2-[4-(2,4-dichlorophenoxy)-3,5-difluorophenyl]ethanamine
CID 63803798
2-[4-bromo-2-(4-bromo-2-chlorophenoxy)phenyl]ethanamine
CID 63803304

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline (CID 54902585) is 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline is Nc1cc(F)c(Oc2ccc(Br)cc2Cl)c(F)c1.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline?
The InChIKey is KJJOLKGRXJDILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2NO/c13-6-1-2-11(8(14)3-6)18-12-9(15)4-7(17)5-10(12)16/h1-5H,17H2.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline?
4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline has a molecular weight of 334.55 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-3,5-difluoroaniline is sourced from PubChem (CID 54902585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).