1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol

C9H8F3IN2O3 — CID 114093681

IUPAC1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)C(F)(F)F)c(I)c1
InChIInChI=1S/C9H8F3IN2O3/c10-9(11,12)8(16)4-14-7-2-1-5(15(17)18)3-6(7)13/h1-3,8,14,16H,4H2
InChIKeyLDNDMZFDINMAJR-UHFFFAOYSA-N
MW376.07 g/mol
LogP2.53
Rot. Bonds4

About 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol

1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol (PubChem CID 114093681) has the molecular formula C9H8F3IN2O3 and a molecular weight of 376.07 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
PubChem CID114093681
Molecular FormulaC9H8F3IN2O3
Molecular Weight376.07 g/mol
Exact Mass375.95
IUPAC Name1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)C(F)(F)F)c(I)c1
InChIInChI=1S/C9H8F3IN2O3/c10-9(11,12)8(16)4-14-7-2-1-5(15(17)18)3-6(7)13/h1-3,8,14,16H,4H2
InChIKeyLDNDMZFDINMAJR-UHFFFAOYSA-N
XLogP2.53
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
CID 106145416
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339
1,1,1-trifluoro-3-[(2-nitro-3-pyridinyl)amino]propan-2-ol
CID 113224700
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol (CID 114093681) is 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol is O=[N+]([O-])c1ccc(NCC(O)C(F)(F)F)c(I)c1.
What is the InChIKey of 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol?
The InChIKey is LDNDMZFDINMAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IN2O3/c10-9(11,12)8(16)4-14-7-2-1-5(15(17)18)3-6(7)13/h1-3,8,14,16H,4H2.
What are the key properties of 1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol?
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol has a molecular weight of 376.07 g/mol, XLogP of 2.53, 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-(2-iodo-4-nitroanilino)propan-2-ol is sourced from PubChem (CID 114093681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).