1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene

C8H5ClF3NO3 — CID 54360006

IUPAC1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])Cc1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-6-2-1-3-7(16-8(10,11)12)5(6)4-13(14)15/h1-3H,4H2
InChIKeyRXDRIMSGTXCQNF-UHFFFAOYSA-N
MW255.58 g/mol
LogP3.02
Rot. Bonds3

About 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene

1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene (PubChem CID 54360006) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
PubChem CID54360006
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])Cc1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-6-2-1-3-7(16-8(10,11)12)5(6)4-13(14)15/h1-3H,4H2
InChIKeyRXDRIMSGTXCQNF-UHFFFAOYSA-N
XLogP3.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 53.02
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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Related Compounds

2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
CID 144649492
1-chloro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999624
2-[[2-chloro-6-(trifluoromethoxy)phenyl]methoxy]ethyl-trimethylsilane
CID 175454358
4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline
CID 138490320
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
1,2-dichloro-3-(trinitromethoxy)benzene
CID 163857462

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene (CID 54360006) is 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene is O=[N+]([O-])Cc1c(Cl)cccc1OC(F)(F)F.
What is the InChIKey of 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene?
The InChIKey is RXDRIMSGTXCQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c9-6-2-1-3-7(16-8(10,11)12)5(6)4-13(14)15/h1-3H,4H2.
What are the key properties of 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene?
1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene has a molecular weight of 255.58 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 54360006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).