2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol

C15H14F2N2O4 — CID 133451113

IUPAC2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol
SMILESCc1cc(Nc2c(F)cc([N+](=O)[O-])cc2F)ccc1OCCO
InChIInChI=1S/C15H14F2N2O4/c1-9-6-10(2-3-14(9)23-5-4-20)18-15-12(16)7-11(19(21)22)8-13(15)17/h2-3,6-8,18,20H,4-5H2,1H3
InChIKeyUSXGYDGPKACTKS-UHFFFAOYSA-N
MW324.28 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol

2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol (PubChem CID 133451113) has the molecular formula C15H14F2N2O4 and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol
PubChem CID133451113
Molecular FormulaC15H14F2N2O4
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol
SMILESCc1cc(Nc2c(F)cc([N+](=O)[O-])cc2F)ccc1OCCO
InChIInChI=1S/C15H14F2N2O4/c1-9-6-10(2-3-14(9)23-5-4-20)18-15-12(16)7-11(19(21)22)8-13(15)17/h2-3,6-8,18,20H,4-5H2,1H3
InChIKeyUSXGYDGPKACTKS-UHFFFAOYSA-N
XLogP3.30
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
3-(2-hydroxyethoxy)-2-methyl-5-nitrophenol
CID 19940167
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
CID 163276963
N-(2,6-difluoro-4-nitrophenyl)-1H-indazol-5-amine
CID 166232105
N-[2-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol?
The IUPAC name of 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol (CID 133451113) is 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol.
What is the SMILES notation for 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol?
The canonical SMILES for 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol is Cc1cc(Nc2c(F)cc([N+](=O)[O-])cc2F)ccc1OCCO.
What is the InChIKey of 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol?
The InChIKey is USXGYDGPKACTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4/c1-9-6-10(2-3-14(9)23-5-4-20)18-15-12(16)7-11(19(21)22)8-13(15)17/h2-3,6-8,18,20H,4-5H2,1H3.
What are the key properties of 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol?
2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol has a molecular weight of 324.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluoro-4-nitroanilino)-2-methylphenoxy]ethanol is sourced from PubChem (CID 133451113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).