1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene

C14H9ClF3NO3 — CID 134961286

IUPAC1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc([C@H](OC(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H9ClF3NO3/c15-11-5-1-9(2-6-11)13(22-14(16,17)18)10-3-7-12(8-4-10)19(20)21/h1-8,13H/t13-/m1/s1
InChIKeyFERXFFFBPFAMMZ-CYBMUJFWSA-N
MW331.68 g/mol
LogP4.87
Rot. Bonds4

About 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene

1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene (PubChem CID 134961286) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene
PubChem CID134961286
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc([C@H](OC(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H9ClF3NO3/c15-11-5-1-9(2-6-11)13(22-14(16,17)18)10-3-7-12(8-4-10)19(20)21/h1-8,13H/t13-/m1/s1
InChIKeyFERXFFFBPFAMMZ-CYBMUJFWSA-N
XLogP4.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene (CID 134961286) is 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc([C@H](OC(F)(F)F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene?
The InChIKey is FERXFFFBPFAMMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c15-11-5-1-9(2-6-11)13(22-14(16,17)18)10-3-7-12(8-4-10)19(20)21/h1-8,13H/t13-/m1/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene?
1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene has a molecular weight of 331.68 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene is sourced from PubChem (CID 134961286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).