3-chloro-4-ethoxy-5-(trifluoromethyl)aniline

C9H9ClF3NO — CID 154257371

IUPAC3-chloro-4-ethoxy-5-(trifluoromethyl)aniline
SMILESCCOc1c(Cl)cc(N)cc1C(F)(F)F
InChIInChI=1S/C9H9ClF3NO/c1-2-15-8-6(9(11,12)13)3-5(14)4-7(8)10/h3-4H,2,14H2,1H3
InChIKeyMTEOEDLIRGNMGO-UHFFFAOYSA-N
MW239.62 g/mol
LogP3.34
Rot. Bonds2

About 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline

3-chloro-4-ethoxy-5-(trifluoromethyl)aniline (PubChem CID 154257371) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-(trifluoromethyl)aniline
PubChem CID154257371
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name3-chloro-4-ethoxy-5-(trifluoromethyl)aniline
SMILESCCOc1c(Cl)cc(N)cc1C(F)(F)F
InChIInChI=1S/C9H9ClF3NO/c1-2-15-8-6(9(11,12)13)3-5(14)4-7(8)10/h3-4H,2,14H2,1H3
InChIKeyMTEOEDLIRGNMGO-UHFFFAOYSA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 53.34
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 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline (CID 154257371) is 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline is CCOc1c(Cl)cc(N)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline?
The InChIKey is MTEOEDLIRGNMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c1-2-15-8-6(9(11,12)13)3-5(14)4-7(8)10/h3-4H,2,14H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline?
3-chloro-4-ethoxy-5-(trifluoromethyl)aniline has a molecular weight of 239.62 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 154257371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).