5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline

C9H9ClF3NO — CID 54515122

IUPAC5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline
SMILESCc1c(Cl)cc(N)c(OC(F)(F)F)c1C
InChIInChI=1S/C9H9ClF3NO/c1-4-5(2)8(15-9(11,12)13)7(14)3-6(4)10/h3H,14H2,1-2H3
InChIKeyYLWVCORGOUUSNW-UHFFFAOYSA-N
MW239.62 g/mol
LogP3.44
Rot. Bonds1

About 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline

5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline (PubChem CID 54515122) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline
PubChem CID54515122
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline
SMILESCc1c(Cl)cc(N)c(OC(F)(F)F)c1C
InChIInChI=1S/C9H9ClF3NO/c1-4-5(2)8(15-9(11,12)13)7(14)3-6(4)10/h3H,14H2,1-2H3
InChIKeyYLWVCORGOUUSNW-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 53.44
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 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline?
The IUPAC name of 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline (CID 54515122) is 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline?
The canonical SMILES for 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline is Cc1c(Cl)cc(N)c(OC(F)(F)F)c1C.
What is the InChIKey of 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline?
The InChIKey is YLWVCORGOUUSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c1-4-5(2)8(15-9(11,12)13)7(14)3-6(4)10/h3H,14H2,1-2H3.
What are the key properties of 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline?
5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline has a molecular weight of 239.62 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 54515122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).