4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline

C15H13ClF6N2O — CID 23137212

IUPAC4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline
SMILESCOc1ccc(C(F)(F)F)cc1N.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO.C7H5ClF3N/c1-13-7-3-2-5(4-6(7)12)8(9,10)11;8-6-2-1-4(12)3-5(6)7(9,10)11/h2-4H,12H2,1H3;1-3H,12H2
InChIKeyYWKRKMMLZHOGMB-UHFFFAOYSA-N
MW386.72 g/mol
LogP5.24
Rot. Bonds1

About 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline

4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline (PubChem CID 23137212) has the molecular formula C15H13ClF6N2O and a molecular weight of 386.72 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline
PubChem CID23137212
Molecular FormulaC15H13ClF6N2O
Molecular Weight386.72 g/mol
Exact Mass386.06
IUPAC Name4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline
SMILESCOc1ccc(C(F)(F)F)cc1N.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO.C7H5ClF3N/c1-13-7-3-2-5(4-6(7)12)8(9,10)11;8-6-2-1-4(12)3-5(6)7(9,10)11/h2-4H,12H2,1H3;1-3H,12H2
InChIKeyYWKRKMMLZHOGMB-UHFFFAOYSA-N
XLogP5.24
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline (CID 23137212) is 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline is COc1ccc(C(F)(F)F)cc1N.Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline?
The InChIKey is YWKRKMMLZHOGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO.C7H5ClF3N/c1-13-7-3-2-5(4-6(7)12)8(9,10)11;8-6-2-1-4(12)3-5(6)7(9,10)11/h2-4H,12H2,1H3;1-3H,12H2.
What are the key properties of 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline?
4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline has a molecular weight of 386.72 g/mol, XLogP of 5.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)aniline;2-methoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 23137212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).