(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile

C10H6ClFN2O — CID 99993768

IUPAC(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#C[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C10H6ClFN2O/c11-7-2-1-3-8(12)10(7)9-4-6(5-13)15-14-9/h1-3,6H,4H2/t6-/m0/s1
InChIKeyBHWLVCINSOVVKX-LURJTMIESA-N
MW224.62 g/mol
LogP2.50
Rot. Bonds1

About (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile

(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile (PubChem CID 99993768) has the molecular formula C10H6ClFN2O and a molecular weight of 224.62 g/mol. Its IUPAC name is (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
PubChem CID99993768
Molecular FormulaC10H6ClFN2O
Molecular Weight224.62 g/mol
Exact Mass224.02
IUPAC Name(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#C[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C10H6ClFN2O/c11-7-2-1-3-8(12)10(7)9-4-6(5-13)15-14-9/h1-3,6H,4H2/t6-/m0/s1
InChIKeyBHWLVCINSOVVKX-LURJTMIESA-N
XLogP2.50
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 42647385
3-(4-Chlorophenyl)-5-(fluoromethyl)-4,5-dihydro-1,2-oxazole
CID 102340043
(2E)-2-(2-chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile
CID 25001865
3-(2-Chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 86006796
3-(4-Fluorophenyl)-4,5-dihydroisoxazole-5-carbonitrile
CID 42647384
({[1-(2-Chlorophenyl)-2,2,2-trifluoroethylidene]amino}oxy)acetonitrile
CID 54496428
(5R)-5-(2-chloro-6-fluorophenyl)-3-methyl-4,5-dihydro-1,2-oxazole
CID 58433129
5-(2-Chloro-6-fluorophenyl)-3-methyl-4,5-dihydro-1,2-oxazole
CID 68324613
2-(2-Chloro-6-fluorophenyl)-2-hydroxyiminoacetonitrile
CID 74384743
2-(2-Chloro-4-fluorophenyl)-2-hydroxyiminoacetonitrile
CID 88521461
3-[2-Chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole
CID 90089052
3-(4-Chlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
CID 141321779

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile (CID 99993768) is (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The canonical SMILES for (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile is N#C[C@@H]1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The InChIKey is BHWLVCINSOVVKX-LURJTMIESA-N. The full InChI is InChI=1S/C10H6ClFN2O/c11-7-2-1-3-8(12)10(7)9-4-6(5-13)15-14-9/h1-3,6H,4H2/t6-/m0/s1.
What are the key properties of (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
(5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile has a molecular weight of 224.62 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 99993768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).