3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C18H12Br2Cl2F3NO — CID 58200076

IUPAC3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c(CBr)c2)=NO1
InChIInChI=1S/C18H12Br2Cl2F3NO/c19-8-11-2-1-10(3-12(11)9-20)16-7-17(27-26-16,18(23,24)25)13-4-14(21)6-15(22)5-13/h1-6H,7-9H2
InChIKeyNHYVAVPSQUHWOO-UHFFFAOYSA-N
MW546.01 g/mol
LogP7.37
Rot. Bonds4

About 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 58200076) has the molecular formula C18H12Br2Cl2F3NO and a molecular weight of 546.01 g/mol. Its IUPAC name is 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID58200076
Molecular FormulaC18H12Br2Cl2F3NO
Molecular Weight546.01 g/mol
Exact Mass542.86
IUPAC Name3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c(CBr)c2)=NO1
InChIInChI=1S/C18H12Br2Cl2F3NO/c19-8-11-2-1-10(3-12(11)9-20)16-7-17(27-26-16,18(23,24)25)13-4-14(21)6-15(22)5-13/h1-6H,7-9H2
InChIKeyNHYVAVPSQUHWOO-UHFFFAOYSA-N
XLogP7.37
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 174722176
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
CID 58533521
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium
CID 58468230
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 57489434
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazine
CID 58533510
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468240

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 58200076) is 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c(CBr)c2)=NO1.
What is the InChIKey of 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is NHYVAVPSQUHWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2Cl2F3NO/c19-8-11-2-1-10(3-12(11)9-20)16-7-17(27-26-16,18(23,24)25)13-4-14(21)6-15(22)5-13/h1-6H,7-9H2.
What are the key properties of 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 546.01 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 58200076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).