4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline

C14H11ClF3NO — CID 29274744

IUPAC4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline
SMILESCc1cc(Cl)ccc1Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3NO/c1-8-6-9(15)2-5-13(8)20-10-3-4-12(19)11(7-10)14(16,17)18/h2-7H,19H2,1H3
InChIKeyRVALHAUYBBUTRJ-UHFFFAOYSA-N
MW301.70 g/mol
LogP5.04
Rot. Bonds2

About 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline

4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline (PubChem CID 29274744) has the molecular formula C14H11ClF3NO and a molecular weight of 301.70 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline
PubChem CID29274744
Molecular FormulaC14H11ClF3NO
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline
SMILESCc1cc(Cl)ccc1Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3NO/c1-8-6-9(15)2-5-13(8)20-10-3-4-12(19)11(7-10)14(16,17)18/h2-7H,19H2,1H3
InChIKeyRVALHAUYBBUTRJ-UHFFFAOYSA-N
XLogP5.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.70
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline (CID 29274744) is 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline is Cc1cc(Cl)ccc1Oc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline?
The InChIKey is RVALHAUYBBUTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO/c1-8-6-9(15)2-5-13(8)20-10-3-4-12(19)11(7-10)14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline?
4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline has a molecular weight of 301.70 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 29274744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).