3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline

C12H7Cl3FNO — CID 106891029

IUPAC3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
SMILESNc1cc(Cl)c(Oc2ccc(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C12H7Cl3FNO/c13-8-5-7(1-2-11(8)16)18-12-9(14)3-6(17)4-10(12)15/h1-5H,17H2
InChIKeyPSPGWWFLJRIFOJ-UHFFFAOYSA-N
MW306.55 g/mol
LogP5.16
Rot. Bonds2

About 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline

3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline (PubChem CID 106891029) has the molecular formula C12H7Cl3FNO and a molecular weight of 306.55 g/mol. Its IUPAC name is 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
PubChem CID106891029
Molecular FormulaC12H7Cl3FNO
Molecular Weight306.55 g/mol
Exact Mass304.96
IUPAC Name3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
SMILESNc1cc(Cl)c(Oc2ccc(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C12H7Cl3FNO/c13-8-5-7(1-2-11(8)16)18-12-9(14)3-6(17)4-10(12)15/h1-5H,17H2
InChIKeyPSPGWWFLJRIFOJ-UHFFFAOYSA-N
XLogP5.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.55
LogP ≤ 55.16
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

2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
2-(3-chloro-4-fluorophenoxy)pyrimidin-5-amine
CID 63879150
2-(3-chloro-4-fluorophenoxy)-5-(chloromethyl)-1,3-difluorobenzene
CID 63879344
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
2-(3-chloro-4-fluorophenoxy)quinolin-6-amine
CID 63879320
5-chloro-4-(3-chloro-4-fluorophenoxy)pyrimidin-2-amine
CID 80876289
4-(3-chloro-4-fluorophenoxy)pyridin-3-amine
CID 63878452
2-(3-chloro-4-fluorophenoxy)pyrimidine
CID 5045020
2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 26189386
6-bromo-2-(3-chloro-4-fluorophenoxy)pyrimidin-4-amine
CID 116797923
3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline
CID 106891037

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline?
The IUPAC name of 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline (CID 106891029) is 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline.
What is the SMILES notation for 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline?
The canonical SMILES for 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline is Nc1cc(Cl)c(Oc2ccc(F)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline?
The InChIKey is PSPGWWFLJRIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3FNO/c13-8-5-7(1-2-11(8)16)18-12-9(14)3-6(17)4-10(12)15/h1-5H,17H2.
What are the key properties of 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline?
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline has a molecular weight of 306.55 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline is sourced from PubChem (CID 106891029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).