[3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone

C19H14ClF3N2O2 — CID 71728836

IUPAC[3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CC3ON=C(c4c(F)cccc4Cl)C3C2)c1F
InChIInChI=1S/C19H14ClF3N2O2/c1-9-5-6-13(22)16(17(9)23)19(26)25-7-10-14(8-25)27-24-18(10)15-11(20)3-2-4-12(15)21/h2-6,10,14H,7-8H2,1H3
InChIKeyDVNGWNOCSWRKBU-UHFFFAOYSA-N
MW394.78 g/mol
LogP3.94
Rot. Bonds2

About [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone

[3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 71728836) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID71728836
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name[3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CC3ON=C(c4c(F)cccc4Cl)C3C2)c1F
InChIInChI=1S/C19H14ClF3N2O2/c1-9-5-6-13(22)16(17(9)23)19(26)25-7-10-14(8-25)27-24-18(10)15-11(20)3-2-4-12(15)21/h2-6,10,14H,7-8H2,1H3
InChIKeyDVNGWNOCSWRKBU-UHFFFAOYSA-N
XLogP3.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone (CID 71728836) is [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CC3ON=C(c4c(F)cccc4Cl)C3C2)c1F.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is DVNGWNOCSWRKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-9-5-6-13(22)16(17(9)23)19(26)25-7-10-14(8-25)27-24-18(10)15-11(20)3-2-4-12(15)21/h2-6,10,14H,7-8H2,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone?
[3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 394.78 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 71728836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).