3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol

C10H10F4N2O5 — CID 168593945

IUPAC3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(NCC(O)CO)c(OC(F)(F)F)c1F
InChIInChI=1S/C10H10F4N2O5/c11-8-7(16(19)20)2-1-6(15-3-5(18)4-17)9(8)21-10(12,13)14/h1-2,5,15,17-18H,3-4H2
InChIKeyQLLRWGXKSXQBCQ-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.40
Rot. Bonds6

About 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol

3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol (PubChem CID 168593945) has the molecular formula C10H10F4N2O5 and a molecular weight of 314.19 g/mol. Its IUPAC name is 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol
PubChem CID168593945
Molecular FormulaC10H10F4N2O5
Molecular Weight314.19 g/mol
Exact Mass314.05
IUPAC Name3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(NCC(O)CO)c(OC(F)(F)F)c1F
InChIInChI=1S/C10H10F4N2O5/c11-8-7(16(19)20)2-1-6(15-3-5(18)4-17)9(8)21-10(12,13)14/h1-2,5,15,17-18H,3-4H2
InChIKeyQLLRWGXKSXQBCQ-UHFFFAOYSA-N
XLogP1.40
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.40
H-Bond Donors ≤ 53
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

3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
CID 133272703
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
2-[3-fluoro-4-nitro-2-(trifluoromethoxy)phenyl]furan
CID 168528621
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
CID 168595696
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]propane-1,2-diol
CID 80922216
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol (CID 168593945) is 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol is O=[N+]([O-])c1ccc(NCC(O)CO)c(OC(F)(F)F)c1F.
What is the InChIKey of 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol?
The InChIKey is QLLRWGXKSXQBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O5/c11-8-7(16(19)20)2-1-6(15-3-5(18)4-17)9(8)21-10(12,13)14/h1-2,5,15,17-18H,3-4H2.
What are the key properties of 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol?
3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol has a molecular weight of 314.19 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168593945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).