4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline

C15H11ClF6N2O — CID 87784892

IUPAC4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline
SMILESNc1ccc(Cl)c(C(F)(F)F)c1CONc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF6N2O/c16-11-4-5-12(23)10(13(11)15(20,21)22)7-25-24-9-3-1-2-8(6-9)14(17,18)19/h1-6,24H,7,23H2
InChIKeyMFHJTIAFTHQKFM-UHFFFAOYSA-N
MW384.71 g/mol
LogP5.50
Rot. Bonds4

About 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline

4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline (PubChem CID 87784892) has the molecular formula C15H11ClF6N2O and a molecular weight of 384.71 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline
PubChem CID87784892
Molecular FormulaC15H11ClF6N2O
Molecular Weight384.71 g/mol
Exact Mass384.05
IUPAC Name4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline
SMILESNc1ccc(Cl)c(C(F)(F)F)c1CONc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF6N2O/c16-11-4-5-12(23)10(13(11)15(20,21)22)7-25-24-9-3-1-2-8(6-9)14(17,18)19/h1-6,24H,7,23H2
InChIKeyMFHJTIAFTHQKFM-UHFFFAOYSA-N
XLogP5.50
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.71
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline?
The IUPAC name of 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline (CID 87784892) is 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline is Nc1ccc(Cl)c(C(F)(F)F)c1CONc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline?
The InChIKey is MFHJTIAFTHQKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF6N2O/c16-11-4-5-12(23)10(13(11)15(20,21)22)7-25-24-9-3-1-2-8(6-9)14(17,18)19/h1-6,24H,7,23H2.
What are the key properties of 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline?
4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline has a molecular weight of 384.71 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)-2-[[3-(trifluoromethyl)anilino]oxymethyl]aniline is sourced from PubChem (CID 87784892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).