4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol

C14H12F2N2O3 — CID 81304397

IUPAC4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
SMILESCC(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C14H12F2N2O3/c1-8(9-2-4-11(19)5-3-9)17-14-12(16)6-10(15)7-13(14)18(20)21/h2-8,17,19H,1H3
InChIKeyGPXYPKJPUPATDW-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.75
Rot. Bonds4

About 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol

4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol (PubChem CID 81304397) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
PubChem CID81304397
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
SMILESCC(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C14H12F2N2O3/c1-8(9-2-4-11(19)5-3-9)17-14-12(16)6-10(15)7-13(14)18(20)21/h2-8,17,19H,1H3
InChIKeyGPXYPKJPUPATDW-UHFFFAOYSA-N
XLogP3.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline
CID 81304103
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
CID 107707016
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
CID 81309901
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
2-amino-N-(2,4-difluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309738
4-[1-(3-fluoro-5-methylanilino)ethyl]phenol
CID 79054695

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol?
The IUPAC name of 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol (CID 81304397) is 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol.
What is the SMILES notation for 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol?
The canonical SMILES for 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol is CC(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol?
The InChIKey is GPXYPKJPUPATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8(9-2-4-11(19)5-3-9)17-14-12(16)6-10(15)7-13(14)18(20)21/h2-8,17,19H,1H3.
What are the key properties of 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol?
4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol has a molecular weight of 294.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol is sourced from PubChem (CID 81304397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).