3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol

C12H11BrF2N2O2 — CID 63346227

IUPAC3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
SMILESOC(Cc1nc(Cc2cccc(Br)c2)no1)C(F)F
InChIInChI=1S/C12H11BrF2N2O2/c13-8-3-1-2-7(4-8)5-10-16-11(19-17-10)6-9(18)12(14)15/h1-4,9,12,18H,5-6H2
InChIKeyKKFUAXNTWAQSPW-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.59
Rot. Bonds5

About 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol

3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol (PubChem CID 63346227) has the molecular formula C12H11BrF2N2O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
PubChem CID63346227
Molecular FormulaC12H11BrF2N2O2
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC Name3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
SMILESOC(Cc1nc(Cc2cccc(Br)c2)no1)C(F)F
InChIInChI=1S/C12H11BrF2N2O2/c13-8-3-1-2-7(4-8)5-10-16-11(19-17-10)6-9(18)12(14)15/h1-4,9,12,18H,5-6H2
InChIKeyKKFUAXNTWAQSPW-UHFFFAOYSA-N
XLogP2.59
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 91644382
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 55200671
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 63742871
2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119913158
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63345855
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol (CID 63346227) is 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol is OC(Cc1nc(Cc2cccc(Br)c2)no1)C(F)F.
What is the InChIKey of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The InChIKey is KKFUAXNTWAQSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2/c13-8-3-1-2-7(4-8)5-10-16-11(19-17-10)6-9(18)12(14)15/h1-4,9,12,18H,5-6H2.
What are the key properties of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol has a molecular weight of 333.13 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 63346227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).