4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol

C8H5Cl2F2NO4 — CID 154400652

IUPAC4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(OC(F)(F)C(Cl)Cl)ccc1O
InChIInChI=1S/C8H5Cl2F2NO4/c9-7(10)8(11,12)17-4-1-2-6(14)5(3-4)13(15)16/h1-3,7,14H
InChIKeyUGFNVHHNIFNITB-UHFFFAOYSA-N
MW288.03 g/mol
LogP3.08
Rot. Bonds4

About 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol

4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol (PubChem CID 154400652) has the molecular formula C8H5Cl2F2NO4 and a molecular weight of 288.03 g/mol. Its IUPAC name is 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol.

Molecular Properties

Compound Name4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
PubChem CID154400652
Molecular FormulaC8H5Cl2F2NO4
Molecular Weight288.03 g/mol
Exact Mass286.96
IUPAC Name4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(OC(F)(F)C(Cl)Cl)ccc1O
InChIInChI=1S/C8H5Cl2F2NO4/c9-7(10)8(11,12)17-4-1-2-6(14)5(3-4)13(15)16/h1-3,7,14H
InChIKeyUGFNVHHNIFNITB-UHFFFAOYSA-N
XLogP3.08
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.03
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
CID 159552146
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
2-nitro-4-propan-2-yloxyphenol
CID 11820026
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
2-nitro-4-phenoxyphenol
CID 10775849
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879
3-(2,2-dichloro-1,1-difluoroethoxy)phenol
CID 154087912
1-bromo-4-[chloro(difluoro)methoxy]-2-nitrobenzene
CID 75365422
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
4-[(2R)-2-methoxypropoxy]-2-nitrophenol
CID 170626778
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol
CID 139934179

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol?
The IUPAC name of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol (CID 154400652) is 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol.
What is the SMILES notation for 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol?
The canonical SMILES for 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol is O=[N+]([O-])c1cc(OC(F)(F)C(Cl)Cl)ccc1O.
What is the InChIKey of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol?
The InChIKey is UGFNVHHNIFNITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F2NO4/c9-7(10)8(11,12)17-4-1-2-6(14)5(3-4)13(15)16/h1-3,7,14H.
What are the key properties of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol?
4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol has a molecular weight of 288.03 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol is sourced from PubChem (CID 154400652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).