2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene

C9H7ClF3NO4 — CID 106706680

IUPAC2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C9H7ClF3NO4/c10-7-3-6(1-2-8(7)14(15)16)18-5-17-4-9(11,12)13/h1-3H,4-5H2
InChIKeyJMMGRKAWZSYKCO-UHFFFAOYSA-N
MW285.61 g/mol
LogP3.16
Rot. Bonds5

About 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene

2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene (PubChem CID 106706680) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
PubChem CID106706680
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C9H7ClF3NO4/c10-7-3-6(1-2-8(7)14(15)16)18-5-17-4-9(11,12)13/h1-3H,4-5H2
InChIKeyJMMGRKAWZSYKCO-UHFFFAOYSA-N
XLogP3.16
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
CID 106704391
4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
CID 64757700
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
CID 62113628

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The IUPAC name of 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene (CID 106706680) is 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene.
What is the SMILES notation for 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The canonical SMILES for 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene is O=[N+]([O-])c1ccc(OCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The InChIKey is JMMGRKAWZSYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c10-7-3-6(1-2-8(7)14(15)16)18-5-17-4-9(11,12)13/h1-3H,4-5H2.
What are the key properties of 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene has a molecular weight of 285.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene is sourced from PubChem (CID 106706680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).