2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile

C18H10BrCl2F3N2O — CID 58200073

IUPAC2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CBr
InChIInChI=1S/C18H10BrCl2F3N2O/c19-8-12-3-10(1-2-11(12)9-25)16-7-17(27-26-16,18(22,23)24)13-4-14(20)6-15(21)5-13/h1-6H,7-8H2
InChIKeyVNTXDBHPVRSQOS-UHFFFAOYSA-N
MW478.10 g/mol
LogP6.34
Rot. Bonds3

About 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile

2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile (PubChem CID 58200073) has the molecular formula C18H10BrCl2F3N2O and a molecular weight of 478.10 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile
PubChem CID58200073
Molecular FormulaC18H10BrCl2F3N2O
Molecular Weight478.10 g/mol
Exact Mass475.93
IUPAC Name2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CBr
InChIInChI=1S/C18H10BrCl2F3N2O/c19-8-12-3-10(1-2-11(12)9-25)16-7-17(27-26-16,18(22,23)24)13-4-14(20)6-15(21)5-13/h1-6H,7-8H2
InChIKeyVNTXDBHPVRSQOS-UHFFFAOYSA-N
XLogP6.34
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.10
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile (CID 58200073) is 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile is N#Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is VNTXDBHPVRSQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrCl2F3N2O/c19-8-12-3-10(1-2-11(12)9-25)16-7-17(27-26-16,18(22,23)24)13-4-14(20)6-15(21)5-13/h1-6H,7-8H2.
What are the key properties of 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile?
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 478.10 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 58200073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).