4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol

C15H15FN2O3 — CID 107686077

IUPAC4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(O)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-9-6-14(18(20)21)10(2)5-13(9)17-8-11-3-4-15(19)12(16)7-11/h3-7,17,19H,8H2,1-2H3
InChIKeyOGEDZCNGPCIWSF-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.67
Rot. Bonds4

About 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol

4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol (PubChem CID 107686077) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
PubChem CID107686077
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(O)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-9-6-14(18(20)21)10(2)5-13(9)17-8-11-3-4-15(19)12(16)7-11/h3-7,17,19H,8H2,1-2H3
InChIKeyOGEDZCNGPCIWSF-UHFFFAOYSA-N
XLogP3.67
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.67
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-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
CID 43725126
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
2-fluoro-4-[(4-nitroanilino)methyl]phenol
CID 83325465
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol?
The IUPAC name of 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol (CID 107686077) is 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol.
What is the SMILES notation for 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol?
The canonical SMILES for 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol is Cc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(O)c(F)c1.
What is the InChIKey of 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol?
The InChIKey is OGEDZCNGPCIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-9-6-14(18(20)21)10(2)5-13(9)17-8-11-3-4-15(19)12(16)7-11/h3-7,17,19H,8H2,1-2H3.
What are the key properties of 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol?
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol has a molecular weight of 290.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol is sourced from PubChem (CID 107686077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).