(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

C14H15BrF3NO — CID 139264038

IUPAC(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@@H]1COC(c2cc(C(F)(F)F)ccc2Br)=N1
InChIInChI=1S/C14H15BrF3NO/c1-13(2,3)11-7-20-12(19-11)9-6-8(14(16,17)18)4-5-10(9)15/h4-6,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyJPTFNZZVRACCLX-NSHDSACASA-N
MW350.18 g/mol
LogP4.66
Rot. Bonds1

About (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 139264038) has the molecular formula C14H15BrF3NO and a molecular weight of 350.18 g/mol. Its IUPAC name is (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID139264038
Molecular FormulaC14H15BrF3NO
Molecular Weight350.18 g/mol
Exact Mass349.03
IUPAC Name(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@@H]1COC(c2cc(C(F)(F)F)ccc2Br)=N1
InChIInChI=1S/C14H15BrF3NO/c1-13(2,3)11-7-20-12(19-11)9-6-8(14(16,17)18)4-5-10(9)15/h4-6,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyJPTFNZZVRACCLX-NSHDSACASA-N
XLogP4.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 154718154
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane
CID 165095216
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 16726702
(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 23727304
2-[4-bromo-6-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 75230461
4-tert-butyl-2-[3-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 15447611
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
CID 157262320
(4R)-4-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 146025915
(4S)-2-[11-(bromomethyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 138965131
(4S)-4-tert-butyl-2-(3-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
CID 10612982

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 139264038) is (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@@H]1COC(c2cc(C(F)(F)F)ccc2Br)=N1.
What is the InChIKey of (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JPTFNZZVRACCLX-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BrF3NO/c1-13(2,3)11-7-20-12(19-11)9-6-8(14(16,17)18)4-5-10(9)15/h4-6,11H,7H2,1-3H3/t11-/m0/s1.
What are the key properties of (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 350.18 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 139264038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).