N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline

C13H7ClF4N2O4S — CID 134821994

IUPACN-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H
InChIKeyQONODMQQXMILPX-UHFFFAOYSA-N
MW398.72 g/mol
LogP4.42
Rot. Bonds4

About N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline

N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 134821994) has the molecular formula C13H7ClF4N2O4S and a molecular weight of 398.72 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline
PubChem CID134821994
Molecular FormulaC13H7ClF4N2O4S
Molecular Weight398.72 g/mol
Exact Mass397.98
IUPAC NameN-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H
InChIKeyQONODMQQXMILPX-UHFFFAOYSA-N
XLogP4.42
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline (CID 134821994) is N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is QONODMQQXMILPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H.
What are the key properties of N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 398.72 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 134821994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).