2-[(3,5-difluoro-2-nitroanilino)methyl]phenol

C13H10F2N2O3 — CID 114332681

IUPAC2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCc1ccccc1O
InChIInChI=1S/C13H10F2N2O3/c14-9-5-10(15)13(17(19)20)11(6-9)16-7-8-3-1-2-4-12(8)18/h1-6,16,18H,7H2
InChIKeyQYWKIWLHTUHGHV-UHFFFAOYSA-N
MW280.23 g/mol
LogP3.19
Rot. Bonds4

About 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol

2-[(3,5-difluoro-2-nitroanilino)methyl]phenol (PubChem CID 114332681) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
PubChem CID114332681
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCc1ccccc1O
InChIInChI=1S/C13H10F2N2O3/c14-9-5-10(15)13(17(19)20)11(6-9)16-7-8-3-1-2-4-12(8)18/h1-6,16,18H,7H2
InChIKeyQYWKIWLHTUHGHV-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
CID 114700950
3,5-difluoro-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 113325525
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 115507663
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol?
The IUPAC name of 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol (CID 114332681) is 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol?
The canonical SMILES for 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol is O=[N+]([O-])c1c(F)cc(F)cc1NCc1ccccc1O.
What is the InChIKey of 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol?
The InChIKey is QYWKIWLHTUHGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-9-5-10(15)13(17(19)20)11(6-9)16-7-8-3-1-2-4-12(8)18/h1-6,16,18H,7H2.
What are the key properties of 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol?
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol has a molecular weight of 280.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 114332681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).