(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol

C10H10F3N3O5 — CID 95338448

IUPAC(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC[C@H](O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10F3N3O5/c11-10(12,13)9(17)3-4-14-7-2-1-6(15(18)19)5-8(7)16(20)21/h1-2,5,9,14,17H,3-4H2/t9-/m0/s1
InChIKeyGCPFDSCKLXGTRO-VIFPVBQESA-N
MW309.20 g/mol
LogP2.23
Rot. Bonds6

About (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol

(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol (PubChem CID 95338448) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol
PubChem CID95338448
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC[C@H](O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10F3N3O5/c11-10(12,13)9(17)3-4-14-7-2-1-6(15(18)19)5-8(7)16(20)21/h1-2,5,9,14,17H,3-4H2/t9-/m0/s1
InChIKeyGCPFDSCKLXGTRO-VIFPVBQESA-N
XLogP2.23
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.23
H-Bond Donors ≤ 52
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'}

Analyze (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol (CID 95338448) is (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol is O=[N+]([O-])c1ccc(NCC[C@H](O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol?
The InChIKey is GCPFDSCKLXGTRO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10F3N3O5/c11-10(12,13)9(17)3-4-14-7-2-1-6(15(18)19)5-8(7)16(20)21/h1-2,5,9,14,17H,3-4H2/t9-/m0/s1.
What are the key properties of (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol?
(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol has a molecular weight of 309.20 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 95338448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).