3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol

C9H9F2N3O5 — CID 104858610

IUPAC3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F2N3O5/c10-9(11,5-15)4-12-7-2-1-6(13(16)17)3-8(7)14(18)19/h1-3,12,15H,4-5H2
InChIKeyGMIWLFBDEIWITO-UHFFFAOYSA-N
MW277.18 g/mol
LogP1.54
Rot. Bonds6

About 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol

3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol (PubChem CID 104858610) has the molecular formula C9H9F2N3O5 and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
PubChem CID104858610
Molecular FormulaC9H9F2N3O5
Molecular Weight277.18 g/mol
Exact Mass277.05
IUPAC Name3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F2N3O5/c10-9(11,5-15)4-12-7-2-1-6(13(16)17)3-8(7)14(18)19/h1-3,12,15H,4-5H2
InChIKeyGMIWLFBDEIWITO-UHFFFAOYSA-N
XLogP1.54
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
CID 104858469
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(2,4-dinitroanilino)acetate
CID 4738135
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol (CID 104858610) is 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol is O=[N+]([O-])c1ccc(NCC(F)(F)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol?
The InChIKey is GMIWLFBDEIWITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O5/c10-9(11,5-15)4-12-7-2-1-6(13(16)17)3-8(7)14(18)19/h1-3,12,15H,4-5H2.
What are the key properties of 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol?
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol has a molecular weight of 277.18 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104858610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).