1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene

C8H5ClF3NO3 — CID 23339953

IUPAC1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1cc(Cl)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c1-16-7-3-5(9)6(13(14)15)2-4(7)8(10,11)12/h2-3H,1H3
InChIKeyIQINJIIPYDIFFF-UHFFFAOYSA-N
MW255.58 g/mol
LogP3.28
Rot. Bonds2

About 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene

1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 23339953) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene
PubChem CID23339953
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1cc(Cl)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c1-16-7-3-5(9)6(13(14)15)2-4(7)8(10,11)12/h2-3H,1H3
InChIKeyIQINJIIPYDIFFF-UHFFFAOYSA-N
XLogP3.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 53.28
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-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene (CID 23339953) is 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene is COc1cc(Cl)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is IQINJIIPYDIFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-16-7-3-5(9)6(13(14)15)2-4(7)8(10,11)12/h2-3H,1H3.
What are the key properties of 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene?
1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 255.58 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 23339953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).