2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol

C15H10ClF6NO — CID 57459268

IUPAC2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF6NO/c16-11-1-2-13(24)8(3-11)7-23-12-5-9(14(17,18)19)4-10(6-12)15(20,21)22/h1-6,23-24H,7H2
InChIKeySFKZQPLTMNAEQR-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.70
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol

2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol (PubChem CID 57459268) has the molecular formula C15H10ClF6NO and a molecular weight of 369.69 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol
PubChem CID57459268
Molecular FormulaC15H10ClF6NO
Molecular Weight369.69 g/mol
Exact Mass369.04
IUPAC Name2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF6NO/c16-11-1-2-13(24)8(3-11)7-23-12-5-9(14(17,18)19)4-10(6-12)15(20,21)22/h1-6,23-24H,7H2
InChIKeySFKZQPLTMNAEQR-UHFFFAOYSA-N
XLogP5.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol (CID 57459268) is 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol?
The InChIKey is SFKZQPLTMNAEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6NO/c16-11-1-2-13(24)8(3-11)7-23-12-5-9(14(17,18)19)4-10(6-12)15(20,21)22/h1-6,23-24H,7H2.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol?
2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol has a molecular weight of 369.69 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-chlorophenol is sourced from PubChem (CID 57459268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).