2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol

C14H9Br2ClF3NO — CID 162658349

IUPAC2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H9Br2ClF3NO/c15-9-3-7(13(22)10(16)5-9)6-21-12-4-8(14(18,19)20)1-2-11(12)17/h1-5,21-22H,6H2
InChIKeyASYGHOJUQZJBKM-UHFFFAOYSA-N
MW459.49 g/mol
LogP6.20
Rot. Bonds3

About 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol

2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 162658349) has the molecular formula C14H9Br2ClF3NO and a molecular weight of 459.49 g/mol. Its IUPAC name is 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol
PubChem CID162658349
Molecular FormulaC14H9Br2ClF3NO
Molecular Weight459.49 g/mol
Exact Mass456.87
IUPAC Name2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H9Br2ClF3NO/c15-9-3-7(13(22)10(16)5-9)6-21-12-4-8(14(18,19)20)1-2-11(12)17/h1-5,21-22H,6H2
InChIKeyASYGHOJUQZJBKM-UHFFFAOYSA-N
XLogP6.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 56.20
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-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol (CID 162658349) is 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol is Oc1c(Br)cc(Br)cc1CNc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is ASYGHOJUQZJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClF3NO/c15-9-3-7(13(22)10(16)5-9)6-21-12-4-8(14(18,19)20)1-2-11(12)17/h1-5,21-22H,6H2.
What are the key properties of 2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol?
2,4-dibromo-6-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 459.49 g/mol, XLogP of 6.20, 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-[[2-chloro-5-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 162658349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).