1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol

C9H8F4N2O3 — CID 114093741

IUPAC1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(F)cc(NCC(O)C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2O3/c10-5-1-6(3-7(2-5)15(17)18)14-4-8(16)9(11,12)13/h1-3,8,14,16H,4H2
InChIKeyWVUOJPUCITURGS-UHFFFAOYSA-N
MW268.17 g/mol
LogP2.07
Rot. Bonds4

About 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol

1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol (PubChem CID 114093741) has the molecular formula C9H8F4N2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
PubChem CID114093741
Molecular FormulaC9H8F4N2O3
Molecular Weight268.17 g/mol
Exact Mass268.05
IUPAC Name1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(F)cc(NCC(O)C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2O3/c10-5-1-6(3-7(2-5)15(17)18)14-4-8(16)9(11,12)13/h1-3,8,14,16H,4H2
InChIKeyWVUOJPUCITURGS-UHFFFAOYSA-N
XLogP2.07
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 52.07
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-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484183
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 114094074
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol (CID 114093741) is 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol is O=[N+]([O-])c1cc(F)cc(NCC(O)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol?
The InChIKey is WVUOJPUCITURGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O3/c10-5-1-6(3-7(2-5)15(17)18)14-4-8(16)9(11,12)13/h1-3,8,14,16H,4H2.
What are the key properties of 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol?
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol has a molecular weight of 268.17 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol is sourced from PubChem (CID 114093741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).