(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole

C16H21F2NO — CID 159704989

IUPAC(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)[C@H](C)C1=N[C@@H](Cc2c(F)cccc2F)CO1
InChIInChI=1S/C16H21F2NO/c1-4-10(2)11(3)16-19-12(9-20-16)8-13-14(17)6-5-7-15(13)18/h5-7,10-12H,4,8-9H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyMYCFFAWKXQTPFG-SRVKXCTJSA-N
MW281.35 g/mol
LogP3.99
Rot. Bonds5

About (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 159704989) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID159704989
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)[C@H](C)C1=N[C@@H](Cc2c(F)cccc2F)CO1
InChIInChI=1S/C16H21F2NO/c1-4-10(2)11(3)16-19-12(9-20-16)8-13-14(17)6-5-7-15(13)18/h5-7,10-12H,4,8-9H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyMYCFFAWKXQTPFG-SRVKXCTJSA-N
XLogP3.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

AG-H-02521
CID 5325154
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
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(4S)-4-benzyl-2-[(E)-2-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 102142826
Pyrazine, 2,5-dihydro-3,6-dimethoxy-2-(1-methylethyl)-5-[(2,4,5-trifluorophenyl)methyl]-, (2S,5R)-
CID 11290377
(2S)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
CID 89867549
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
(3R,6S)-3-Benzyl-6-pentafluorophenyl-methyl-2,5-dimethoxy-3,6-dihydro-pyrazine
CID 100984930
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
2-(2-Phenylethyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazole
CID 134938644
(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154713367
4-Phenyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 154720158

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole (CID 159704989) is (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole is CC[C@H](C)[C@H](C)C1=N[C@@H](Cc2c(F)cccc2F)CO1.
What is the InChIKey of (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is MYCFFAWKXQTPFG-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-4-10(2)11(3)16-19-12(9-20-16)8-13-14(17)6-5-7-15(13)18/h5-7,10-12H,4,8-9H2,1-3H3/t10-,11-,12-/m0/s1.
What are the key properties of (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 281.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 159704989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).