2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

C16H17FN2O4 — CID 110880895

IUPAC2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)NCc2ccccc2F)cc1
InChIInChI=1S/C16H17FN2O4/c17-14-4-2-1-3-12(14)9-18-15(10-20)16(21)11-5-7-13(8-6-11)19(22)23/h1-8,15-16,18,20-21H,9-10H2
InChIKeyRMTRHGZHVCQQQU-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.92
Rot. Bonds7

About 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 110880895) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID110880895
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)NCc2ccccc2F)cc1
InChIInChI=1S/C16H17FN2O4/c17-14-4-2-1-3-12(14)9-18-15(10-20)16(21)11-5-7-13(8-6-11)19(22)23/h1-8,15-16,18,20-21H,9-10H2
InChIKeyRMTRHGZHVCQQQU-UHFFFAOYSA-N
XLogP1.92
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol 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

2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629857
2-[(4-fluoro-3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629856
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 66658329
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (CID 110880895) is 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(C(O)C(CO)NCc2ccccc2F)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is RMTRHGZHVCQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c17-14-4-2-1-3-12(14)9-18-15(10-20)16(21)11-5-7-13(8-6-11)19(22)23/h1-8,15-16,18,20-21H,9-10H2.
What are the key properties of 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 320.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 110880895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).