2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol

C15H14F2N2O4 — CID 111449316

IUPAC2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC(O)c2c(F)cccc2F)c1
InChIInChI=1S/C15H14F2N2O4/c16-11-2-1-3-12(17)15(11)14(21)8-18-7-9-6-10(19(22)23)4-5-13(9)20/h1-6,14,18,20-21H,7-8H2
InChIKeySCSOBAIFZJKJKD-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.40
Rot. Bonds6

About 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol

2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol (PubChem CID 111449316) has the molecular formula C15H14F2N2O4 and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
PubChem CID111449316
Molecular FormulaC15H14F2N2O4
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC(O)c2c(F)cccc2F)c1
InChIInChI=1S/C15H14F2N2O4/c16-11-2-1-3-12(17)15(11)14(21)8-18-7-9-6-10(19(22)23)4-5-13(9)20/h1-6,14,18,20-21H,7-8H2
InChIKeySCSOBAIFZJKJKD-UHFFFAOYSA-N
XLogP2.40
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 95567499
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111449320
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111448946
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-nitrophenyl)acetamide
CID 75512350
1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methylamino]ethanol
CID 63794992
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol (CID 111449316) is 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNCC(O)c2c(F)cccc2F)c1.
What is the InChIKey of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The InChIKey is SCSOBAIFZJKJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4/c16-11-2-1-3-12(17)15(11)14(21)8-18-7-9-6-10(19(22)23)4-5-13(9)20/h1-6,14,18,20-21H,7-8H2.
What are the key properties of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol has a molecular weight of 324.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 111449316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).