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

C11H11ClF3NO3 — CID 115514392

IUPAC4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO3/c12-7-8-2-3-10(9(6-8)16(17)18)19-5-1-4-11(13,14)15/h2-3,6H,1,4-5,7H2
InChIKeyGRSVMZKHIOOHIT-UHFFFAOYSA-N
MW297.66 g/mol
LogP4.05
Rot. Bonds6

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

4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115514392) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
PubChem CID115514392
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO3/c12-7-8-2-3-10(9(6-8)16(17)18)19-5-1-4-11(13,14)15/h2-3,6H,1,4-5,7H2
InChIKeyGRSVMZKHIOOHIT-UHFFFAOYSA-N
XLogP4.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
CID 116616347
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene
CID 106929865

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene (CID 115514392) is 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene is O=[N+]([O-])c1cc(CCl)ccc1OCCCC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is GRSVMZKHIOOHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c12-7-8-2-3-10(9(6-8)16(17)18)19-5-1-4-11(13,14)15/h2-3,6H,1,4-5,7H2.
What are the key properties of 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene?
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 297.66 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115514392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).