1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene

C21H17F3NO5P — CID 53359289

IUPAC1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])C[C@@H](c1ccccc1C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H17F3NO5P/c22-21(23,24)19-14-8-7-13-18(19)20(15-25(26)27)31(28,29-16-9-3-1-4-10-16)30-17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m0/s1
InChIKeyALGVPVDNMXSNDA-FQEVSTJZSA-N
MW451.34 g/mol
LogP6.37
Rot. Bonds8

About 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene

1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene (PubChem CID 53359289) has the molecular formula C21H17F3NO5P and a molecular weight of 451.34 g/mol. Its IUPAC name is 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
PubChem CID53359289
Molecular FormulaC21H17F3NO5P
Molecular Weight451.34 g/mol
Exact Mass451.08
IUPAC Name1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])C[C@@H](c1ccccc1C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H17F3NO5P/c22-21(23,24)19-14-8-7-13-18(19)20(15-25(26)27)31(28,29-16-9-3-1-4-10-16)30-17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m0/s1
InChIKeyALGVPVDNMXSNDA-FQEVSTJZSA-N
XLogP6.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
CID 174642340
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101398030
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane
CID 175099487
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7171152
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene (CID 53359289) is 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene is O=[N+]([O-])C[C@@H](c1ccccc1C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene?
The InChIKey is ALGVPVDNMXSNDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F3NO5P/c22-21(23,24)19-14-8-7-13-18(19)20(15-25(26)27)31(28,29-16-9-3-1-4-10-16)30-17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m0/s1.
What are the key properties of 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene?
1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene has a molecular weight of 451.34 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 53359289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).