3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol

C9H9BrF2N2O3 — CID 104858469

IUPAC3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC(F)(F)CO
InChIInChI=1S/C9H9BrF2N2O3/c10-6-1-2-7(8(3-6)14(16)17)13-4-9(11,12)5-15/h1-3,13,15H,4-5H2
InChIKeyUOYCFRIUKILQOF-UHFFFAOYSA-N
MW311.08 g/mol
LogP2.40
Rot. Bonds5

About 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol

3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol (PubChem CID 104858469) has the molecular formula C9H9BrF2N2O3 and a molecular weight of 311.08 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
PubChem CID104858469
Molecular FormulaC9H9BrF2N2O3
Molecular Weight311.08 g/mol
Exact Mass309.98
IUPAC Name3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC(F)(F)CO
InChIInChI=1S/C9H9BrF2N2O3/c10-6-1-2-7(8(3-6)14(16)17)13-4-9(11,12)5-15/h1-3,13,15H,4-5H2
InChIKeyUOYCFRIUKILQOF-UHFFFAOYSA-N
XLogP2.40
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 52.40
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

3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
4-bromo-2-nitro-N-(trifluoromethoxy)aniline
CID 77134429
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol (CID 104858469) is 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol is O=[N+]([O-])c1cc(Br)ccc1NCC(F)(F)CO.
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol?
The InChIKey is UOYCFRIUKILQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O3/c10-6-1-2-7(8(3-6)14(16)17)13-4-9(11,12)5-15/h1-3,13,15H,4-5H2.
What are the key properties of 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol?
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol has a molecular weight of 311.08 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104858469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).