3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline

C13H8ClF4NO — CID 116688587

IUPAC3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cccc(Cl)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4NO/c14-10-2-1-3-11(12(10)15)20-9-5-7(13(16,17)18)4-8(19)6-9/h1-6H,19H2
InChIKeyCCDDMQAEDMUNKJ-UHFFFAOYSA-N
MW305.66 g/mol
LogP4.87
Rot. Bonds2

About 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline

3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline (PubChem CID 116688587) has the molecular formula C13H8ClF4NO and a molecular weight of 305.66 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline
PubChem CID116688587
Molecular FormulaC13H8ClF4NO
Molecular Weight305.66 g/mol
Exact Mass305.02
IUPAC Name3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cccc(Cl)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4NO/c14-10-2-1-3-11(12(10)15)20-9-5-7(13(16,17)18)4-8(19)6-9/h1-6H,19H2
InChIKeyCCDDMQAEDMUNKJ-UHFFFAOYSA-N
XLogP4.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 54.87
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

3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline
CID 171392137
3-(2-ethylphenoxy)-5-(trifluoromethyl)aniline
CID 82995697
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
CID 18692065
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
CID 126478251
6-(3-chloro-2-fluorophenoxy)-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 102720106
3-(3-ethylphenoxy)-5-(trifluoromethyl)aniline
CID 82995318
2-[3-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 106533549
4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline
CID 116688566
3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
CID 18692024
1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene
CID 116689418
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline (CID 116688587) is 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline is Nc1cc(Oc2cccc(Cl)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline?
The InChIKey is CCDDMQAEDMUNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO/c14-10-2-1-3-11(12(10)15)20-9-5-7(13(16,17)18)4-8(19)6-9/h1-6H,19H2.
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline?
3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline has a molecular weight of 305.66 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).