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

C10H9ClF3NO3 — CID 115519762

IUPAC1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
SMILESO=[N+]([O-])c1ccc(Cl)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO3/c11-8-3-2-7(15(16)17)6-9(8)18-5-1-4-10(12,13)14/h2-3,6H,1,4-5H2
InChIKeyGTEPMEDTZFOWGI-UHFFFAOYSA-N
MW283.63 g/mol
LogP3.97
Rot. Bonds5

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

1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115519762) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
PubChem CID115519762
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
SMILESO=[N+]([O-])c1ccc(Cl)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO3/c11-8-3-2-7(15(16)17)6-9(8)18-5-1-4-10(12,13)14/h2-3,6H,1,4-5H2
InChIKeyGTEPMEDTZFOWGI-UHFFFAOYSA-N
XLogP3.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514016
2-(2-azidoethoxy)-1-chloro-4-nitrobenzene
CID 63990768
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
methyl 2-amino-4-(2-chloro-5-nitrophenoxy)-2-methylbutanoate
CID 63992972
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64564855

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene (CID 115519762) is 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene is O=[N+]([O-])c1ccc(Cl)c(OCCCC(F)(F)F)c1.
What is the InChIKey of 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is GTEPMEDTZFOWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-8-3-2-7(15(16)17)6-9(8)18-5-1-4-10(12,13)14/h2-3,6H,1,4-5H2.
What are the key properties of 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene?
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 283.63 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115519762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).