3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol

C9H8BrF3N2O3 — CID 114093822

IUPAC3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC(O)C(F)F
InChIInChI=1S/C9H8BrF3N2O3/c10-4-1-7(15(17)18)6(2-5(4)11)14-3-8(16)9(12)13/h1-2,8-9,14,16H,3H2
InChIKeyUHSHSEPFRQBHJT-UHFFFAOYSA-N
MW329.07 g/mol
LogP2.53
Rot. Bonds5

About 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol

3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol (PubChem CID 114093822) has the molecular formula C9H8BrF3N2O3 and a molecular weight of 329.07 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
PubChem CID114093822
Molecular FormulaC9H8BrF3N2O3
Molecular Weight329.07 g/mol
Exact Mass327.97
IUPAC Name3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC(O)C(F)F
InChIInChI=1S/C9H8BrF3N2O3/c10-4-1-7(15(17)18)6(2-5(4)11)14-3-8(16)9(12)13/h1-2,8-9,14,16H,3H2
InChIKeyUHSHSEPFRQBHJT-UHFFFAOYSA-N
XLogP2.53
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 52.53
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

1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
2-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol (CID 114093822) is 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol is O=[N+]([O-])c1cc(Br)c(F)cc1NCC(O)C(F)F.
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol?
The InChIKey is UHSHSEPFRQBHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O3/c10-4-1-7(15(17)18)6(2-5(4)11)14-3-8(16)9(12)13/h1-2,8-9,14,16H,3H2.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol?
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol has a molecular weight of 329.07 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 114093822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).