1-chloro-3-nitro-2-(trifluoromethyl)benzene

C7H3ClF3NO2 — CID 11075091

IUPAC1-chloro-3-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C7H3ClF3NO2/c8-4-2-1-3-5(12(13)14)6(4)7(9,10)11/h1-3H
InChIKeyIWCFMULLAZZURY-UHFFFAOYSA-N
MW225.55 g/mol
LogP3.27
Rot. Bonds1

About 1-chloro-3-nitro-2-(trifluoromethyl)benzene

1-chloro-3-nitro-2-(trifluoromethyl)benzene (PubChem CID 11075091) has the molecular formula C7H3ClF3NO2 and a molecular weight of 225.55 g/mol. Its IUPAC name is 1-chloro-3-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-nitro-2-(trifluoromethyl)benzene
PubChem CID11075091
Molecular FormulaC7H3ClF3NO2
Molecular Weight225.55 g/mol
Exact Mass224.98
IUPAC Name1-chloro-3-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C7H3ClF3NO2/c8-4-2-1-3-5(12(13)14)6(4)7(9,10)11/h1-3H
InChIKeyIWCFMULLAZZURY-UHFFFAOYSA-N
XLogP3.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3-nitro-2-(trifluoromethyl)benzene (CID 11075091) is 1-chloro-3-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1cccc(Cl)c1C(F)(F)F.
What is the InChIKey of 1-chloro-3-nitro-2-(trifluoromethyl)benzene?
The InChIKey is IWCFMULLAZZURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO2/c8-4-2-1-3-5(12(13)14)6(4)7(9,10)11/h1-3H.
What are the key properties of 1-chloro-3-nitro-2-(trifluoromethyl)benzene?
1-chloro-3-nitro-2-(trifluoromethyl)benzene has a molecular weight of 225.55 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 11075091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).