4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline

C15H13ClF3NO — CID 15544589

IUPAC4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline
SMILESCc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C)cc1N
InChIInChI=1S/C15H13ClF3NO/c1-8-6-14(9(2)5-13(8)20)21-10-3-4-12(16)11(7-10)15(17,18)19/h3-7H,20H2,1-2H3
InChIKeySBJRUOREAWNDTQ-UHFFFAOYSA-N
MW315.72 g/mol
LogP5.35
Rot. Bonds2

About 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline

4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline (PubChem CID 15544589) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline
PubChem CID15544589
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline
SMILESCc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C)cc1N
InChIInChI=1S/C15H13ClF3NO/c1-8-6-14(9(2)5-13(8)20)21-10-3-4-12(16)11(7-10)15(17,18)19/h3-7H,20H2,1-2H3
InChIKeySBJRUOREAWNDTQ-UHFFFAOYSA-N
XLogP5.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.72
LogP ≤ 55.35
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-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline (CID 15544589) is 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline is Cc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C)cc1N.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline?
The InChIKey is SBJRUOREAWNDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-8-6-14(9(2)5-13(8)20)21-10-3-4-12(16)11(7-10)15(17,18)19/h3-7H,20H2,1-2H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline?
4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline has a molecular weight of 315.72 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline is sourced from PubChem (CID 15544589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).