4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C19H12ClF6N3O4 — CID 126600222

IUPAC4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc([N+](=O)[O-])cc3Cl)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H12ClF6N3O4/c20-15-6-12(29(30)31)3-4-16(15)32-9-13-8-28(17(33-13)19(24,25)26)11-2-1-10(7-27)14(5-11)18(21,22)23/h1-6,13,17H,8-9H2/t13-,17+/m0/s1
InChIKeyDORLRNCPEDNDOH-SUMWQHHRSA-N
MW495.76 g/mol
LogP5.31
Rot. Bonds5

About 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600222) has the molecular formula C19H12ClF6N3O4 and a molecular weight of 495.76 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600222
Molecular FormulaC19H12ClF6N3O4
Molecular Weight495.76 g/mol
Exact Mass495.04
IUPAC Name4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc([N+](=O)[O-])cc3Cl)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H12ClF6N3O4/c20-15-6-12(29(30)31)3-4-16(15)32-9-13-8-28(17(33-13)19(24,25)26)11-2-1-10(7-27)14(5-11)18(21,22)23/h1-6,13,17H,8-9H2/t13-,17+/m0/s1
InChIKeyDORLRNCPEDNDOH-SUMWQHHRSA-N
XLogP5.31
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.76
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600222) is 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](COc3ccc([N+](=O)[O-])cc3Cl)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DORLRNCPEDNDOH-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H12ClF6N3O4/c20-15-6-12(29(30)31)3-4-16(15)32-9-13-8-28(17(33-13)19(24,25)26)11-2-1-10(7-27)14(5-11)18(21,22)23/h1-6,13,17H,8-9H2/t13-,17+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 495.76 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).