2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol

C14H10Br2F3NO — CID 162659274

IUPAC2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10Br2F3NO/c15-10-4-8(13(21)12(16)6-10)7-20-11-3-1-2-9(5-11)14(17,18)19/h1-6,20-21H,7H2
InChIKeyFXZCFOBMTLUYGT-UHFFFAOYSA-N
MW425.04 g/mol
LogP5.55
Rot. Bonds3

About 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol

2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 162659274) has the molecular formula C14H10Br2F3NO and a molecular weight of 425.04 g/mol. Its IUPAC name is 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol
PubChem CID162659274
Molecular FormulaC14H10Br2F3NO
Molecular Weight425.04 g/mol
Exact Mass422.91
IUPAC Name2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10Br2F3NO/c15-10-4-8(13(21)12(16)6-10)7-20-11-3-1-2-9(5-11)14(17,18)19/h1-6,20-21H,7H2
InChIKeyFXZCFOBMTLUYGT-UHFFFAOYSA-N
XLogP5.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.04
LogP ≤ 55.55
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 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol (CID 162659274) is 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol is Oc1c(Br)cc(Br)cc1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is FXZCFOBMTLUYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F3NO/c15-10-4-8(13(21)12(16)6-10)7-20-11-3-1-2-9(5-11)14(17,18)19/h1-6,20-21H,7H2.
What are the key properties of 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 425.04 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 162659274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).