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

C9H11F2N3O3 — CID 106167254

IUPAC3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol
SMILESNc1cc([N+](=O)[O-])ccc1NCC(F)(F)CO
InChIInChI=1S/C9H11F2N3O3/c10-9(11,5-15)4-13-8-2-1-6(14(16)17)3-7(8)12/h1-3,13,15H,4-5,12H2
InChIKeyYAEUPWJKFQRQNP-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.22
Rot. Bonds5

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

3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol (PubChem CID 106167254) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol
PubChem CID106167254
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol
SMILESNc1cc([N+](=O)[O-])ccc1NCC(F)(F)CO
InChIInChI=1S/C9H11F2N3O3/c10-9(11,5-15)4-13-8-2-1-6(14(16)17)3-7(8)12/h1-3,13,15H,4-5,12H2
InChIKeyYAEUPWJKFQRQNP-UHFFFAOYSA-N
XLogP1.22
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol (CID 106167254) is 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol is Nc1cc([N+](=O)[O-])ccc1NCC(F)(F)CO.
What is the InChIKey of 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol?
The InChIKey is YAEUPWJKFQRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c10-9(11,5-15)4-13-8-2-1-6(14(16)17)3-7(8)12/h1-3,13,15H,4-5,12H2.
What are the key properties of 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol?
3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol has a molecular weight of 247.20 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitroanilino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106167254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).