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

C19H15ClF3N3O4 — CID 126611000

IUPAC4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1O[C@H](COc2ccc([N+](=O)[O-])cc2Cl)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N3O4/c1-11-25(13-3-2-12(8-24)16(6-13)19(21,22)23)9-15(30-11)10-29-18-5-4-14(26(27)28)7-17(18)20/h2-7,11,15H,9-10H2,1H3/t11-,15+/m1/s1
InChIKeyBHFFMVPTXBTSMX-ABAIWWIYSA-N
MW441.79 g/mol
LogP4.77
Rot. Bonds5

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

4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126611000) has the molecular formula C19H15ClF3N3O4 and a molecular weight of 441.79 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126611000
Molecular FormulaC19H15ClF3N3O4
Molecular Weight441.79 g/mol
Exact Mass441.07
IUPAC Name4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1O[C@H](COc2ccc([N+](=O)[O-])cc2Cl)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N3O4/c1-11-25(13-3-2-12(8-24)16(6-13)19(21,22)23)9-15(30-11)10-29-18-5-4-14(26(27)28)7-17(18)20/h2-7,11,15H,9-10H2,1H3/t11-,15+/m1/s1
InChIKeyBHFFMVPTXBTSMX-ABAIWWIYSA-N
XLogP4.77
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 54.77
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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Related Compounds

4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide
CID 149183793
4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611009
4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
(2S)-N-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]pyrrolidine-2-carboxamide
CID 126611039
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
2-(trifluoromethyl)-4-[2-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 126600161
4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122191353

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126611000) is 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1O[C@H](COc2ccc([N+](=O)[O-])cc2Cl)CN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BHFFMVPTXBTSMX-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4/c1-11-25(13-3-2-12(8-24)16(6-13)19(21,22)23)9-15(30-11)10-29-18-5-4-14(26(27)28)7-17(18)20/h2-7,11,15H,9-10H2,1H3/t11-,15+/m1/s1.
What are the key properties of 4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 441.79 g/mol, XLogP of 4.77, 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-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).