2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine

C12H15BrFNO — CID 23437077

IUPAC2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine
SMILESCC1(C)COC(c2ccc(CBr)cc2F)N1
InChIInChI=1S/C12H15BrFNO/c1-12(2)7-16-11(15-12)9-4-3-8(6-13)5-10(9)14/h3-5,11,15H,6-7H2,1-2H3
InChIKeyDMMORVVLXXLLNZ-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.12
Rot. Bonds2

About 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine

2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine (PubChem CID 23437077) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine
PubChem CID23437077
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine
SMILESCC1(C)COC(c2ccc(CBr)cc2F)N1
InChIInChI=1S/C12H15BrFNO/c1-12(2)7-16-11(15-12)9-4-3-8(6-13)5-10(9)14/h3-5,11,15H,6-7H2,1-2H3
InChIKeyDMMORVVLXXLLNZ-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oxazolidine, 2-phenyl-
CID 347092
Oxazolidine, 2-methyl-2-phenyl-
CID 278954
4,4-Dimethyl-2-phenyl-1,3-oxazolidine
CID 589827
Fluorophenyloxazolidine
CID 153639051
(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
CID 10494926
(2S,4R,5R)-4-methyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
CID 10638422
(2R,4S,5R)-4-methyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
CID 10709855
(2R,4R,5R)-4-methyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
CID 10852243
[2-(4-Fluorophenyl)-4-(hydroxymethyl)-1,3-oxazolidin-4-yl]methanol
CID 14576958
2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-4,4-dimethyl-1,3-oxazolidine
CID 23437071
2-(2-Fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-1,3-oxazolidine
CID 23437081
4,4-diethyl-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-oxazolidine
CID 23437083

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine?
The IUPAC name of 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine (CID 23437077) is 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine.
What is the SMILES notation for 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine?
The canonical SMILES for 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine is CC1(C)COC(c2ccc(CBr)cc2F)N1.
What is the InChIKey of 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine?
The InChIKey is DMMORVVLXXLLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-12(2)7-16-11(15-12)9-4-3-8(6-13)5-10(9)14/h3-5,11,15H,6-7H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine?
2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine has a molecular weight of 288.16 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-fluorophenyl]-4,4-dimethyl-1,3-oxazolidine is sourced from PubChem (CID 23437077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).