(5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole

C17H14BrF2NO — CID 155929132

IUPAC(5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole
SMILESCc1ccc([C@]2(C(F)(F)Br)CN=C(c3ccccc3)O2)cc1
InChIInChI=1S/C17H14BrF2NO/c1-12-7-9-14(10-8-12)16(17(18,19)20)11-21-15(22-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-/m0/s1
InChIKeyPBINTHLVUCZZSU-INIZCTEOSA-N
MW366.21 g/mol
LogP4.66
Rot. Bonds3

About (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole

(5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole (PubChem CID 155929132) has the molecular formula C17H14BrF2NO and a molecular weight of 366.21 g/mol. Its IUPAC name is (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole.

Molecular Properties

Compound Name(5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole
PubChem CID155929132
Molecular FormulaC17H14BrF2NO
Molecular Weight366.21 g/mol
Exact Mass365.02
IUPAC Name(5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole
SMILESCc1ccc([C@]2(C(F)(F)Br)CN=C(c3ccccc3)O2)cc1
InChIInChI=1S/C17H14BrF2NO/c1-12-7-9-14(10-8-12)16(17(18,19)20)11-21-15(22-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-/m0/s1
InChIKeyPBINTHLVUCZZSU-INIZCTEOSA-N
XLogP4.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 54.66
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-Phenyl-4-(4-(trifluoromethyl)phenyl)-4,5-dihydrooxazole
CID 101796545
(3S,4R)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122364929
2,5-diphenyl-5-(2,2,2-trifluoroethyl)-4H-1,3-oxazole
CID 132602176
2,6-Diphenyl-6-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazine
CID 132602178
(5R)-5-(bromomethyl)-5-(4-fluorophenyl)-2-phenyl-4H-1,3-oxazole
CID 135035337
(5R)-5-(bromomethyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-4H-1,3-oxazole
CID 135035338
(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 162417403
2-(4-Fluorophenyl)-5-(p-tolyl)-4,5-dihydrooxazole
CID 164510912
(5R)-5-(2,2-difluoroethyl)-2-(4-methylphenyl)-5-phenyl-4H-1,3-oxazole
CID 166448999
(5R)-5-bromo-6,6-difluoro-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazine
CID 178251075
5-benzyl-5-fluoro-2-(4-methylphenyl)-4H-1,3-oxazole
CID 178252046
5-benzyl-5-fluoro-2-phenyl-4H-1,3-oxazole
CID 178252048

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole?
The IUPAC name of (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole (CID 155929132) is (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole.
What is the SMILES notation for (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole?
The canonical SMILES for (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole is Cc1ccc([C@]2(C(F)(F)Br)CN=C(c3ccccc3)O2)cc1.
What is the InChIKey of (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole?
The InChIKey is PBINTHLVUCZZSU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14BrF2NO/c1-12-7-9-14(10-8-12)16(17(18,19)20)11-21-15(22-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-/m0/s1.
What are the key properties of (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole?
(5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole has a molecular weight of 366.21 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[bromo(difluoro)methyl]-5-(4-methylphenyl)-2-phenyl-4H-1,3-oxazole is sourced from PubChem (CID 155929132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).