4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline

C13H8ClF3N2O3 — CID 138490320

IUPAC4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline
SMILESNc1ccc(-c2c(Cl)cccc2OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF3N2O3/c14-8-2-1-3-11(22-13(15,16)17)12(8)7-4-5-9(18)10(6-7)19(20)21/h1-6H,18H2
InChIKeyZFGSZBOLINEDAV-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.40
Rot. Bonds3

About 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline

4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline (PubChem CID 138490320) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline
PubChem CID138490320
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline
SMILESNc1ccc(-c2c(Cl)cccc2OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF3N2O3/c14-8-2-1-3-11(22-13(15,16)17)12(8)7-4-5-9(18)10(6-7)19(20)21/h1-6H,18H2
InChIKeyZFGSZBOLINEDAV-UHFFFAOYSA-N
XLogP4.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trichloro-4-[3-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 118818582
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 60835566
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
CID 54360006
5-[2-chloro-6-(trifluoromethoxy)phenyl]-6-tritio-1,3-dihydrobenzimidazol-2-one
CID 122656666
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline?
The IUPAC name of 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline (CID 138490320) is 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline.
What is the SMILES notation for 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline?
The canonical SMILES for 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline is Nc1ccc(-c2c(Cl)cccc2OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline?
The InChIKey is ZFGSZBOLINEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c14-8-2-1-3-11(22-13(15,16)17)12(8)7-4-5-9(18)10(6-7)19(20)21/h1-6H,18H2.
What are the key properties of 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline?
4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline has a molecular weight of 332.67 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline is sourced from PubChem (CID 138490320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).