2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol

C9H11F3N2O — CID 171257732

IUPAC2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
SMILESNCC[C@@H](N)c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C9H11F3N2O/c10-4-3-6(15)7(5(14)1-2-13)9(12)8(4)11/h3,5,15H,1-2,13-14H2/t5-/m1/s1
InChIKeyRDAXKZDJOSYLBW-RXMQYKEDSA-N
MW220.19 g/mol
LogP1.16
Rot. Bonds3

About 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol

2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol (PubChem CID 171257732) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol.

Molecular Properties

Compound Name2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
PubChem CID171257732
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
SMILESNCC[C@@H](N)c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C9H11F3N2O/c10-4-3-6(15)7(5(14)1-2-13)9(12)8(4)11/h3,5,15H,1-2,13-14H2/t5-/m1/s1
InChIKeyRDAXKZDJOSYLBW-RXMQYKEDSA-N
XLogP1.16
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol 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-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
CID 131506942
2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride
CID 171254368
methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
CID 171257703
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol
CID 171257728
2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
CID 171236662
2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride
CID 171257718
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
1-(2,3,5-trifluorophenyl)propane-1,3-diamine
CID 130900225
(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine
CID 131454154
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol?
The IUPAC name of 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol (CID 171257732) is 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol.
What is the SMILES notation for 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol?
The canonical SMILES for 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol is NCC[C@@H](N)c1c(O)cc(F)c(F)c1F.
What is the InChIKey of 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol?
The InChIKey is RDAXKZDJOSYLBW-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11F3N2O/c10-4-3-6(15)7(5(14)1-2-13)9(12)8(4)11/h3,5,15H,1-2,13-14H2/t5-/m1/s1.
What are the key properties of 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol?
2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol has a molecular weight of 220.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol is sourced from PubChem (CID 171257732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).