4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol

C8H12FN3O — CID 55273541

IUPAC4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol
SMILESNC[C@@H](N)c1cc(N)c(F)cc1O
InChIInChI=1S/C8H12FN3O/c9-5-2-8(13)4(1-6(5)11)7(12)3-10/h1-2,7,13H,3,10-12H2/t7-/m1/s1
InChIKeyHPJGWNQVYNKHCF-SSDOTTSWSA-N
MW185.20 g/mol
LogP0.07
Rot. Bonds2

About 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol

4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol (PubChem CID 55273541) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol.

Molecular Properties

Compound Name4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol
PubChem CID55273541
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol
SMILESNC[C@@H](N)c1cc(N)c(F)cc1O
InChIInChI=1S/C8H12FN3O/c9-5-2-8(13)4(1-6(5)11)7(12)3-10/h1-2,7,13H,3,10-12H2/t7-/m1/s1
InChIKeyHPJGWNQVYNKHCF-SSDOTTSWSA-N
XLogP0.07
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol 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

4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
4-(1,2-diaminoethyl)-5-fluoro-2-methoxyphenol
CID 77131047
5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
CID 66516717
2-[(1S)-1-aminobutyl]-4,5-difluorophenol
CID 130865865
(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine
CID 130739605
2-(1-amino-2-hydroxyethyl)-4-chloro-5-fluorophenol
CID 77129858
(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
CID 55275012
4-amino-3-(1,2-diaminoethyl)phenol
CID 55283127
(1S)-1-(2,3,4,5-tetrafluorophenyl)ethane-1,2-diamine
CID 66516916
4-(1,2-diaminoethyl)-2,6-difluorophenol
CID 55272259
5-(1,2-diaminoethyl)-2-fluorophenol
CID 55283589

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol?
The IUPAC name of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol (CID 55273541) is 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol.
What is the SMILES notation for 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol?
The canonical SMILES for 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol is NC[C@@H](N)c1cc(N)c(F)cc1O.
What is the InChIKey of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol?
The InChIKey is HPJGWNQVYNKHCF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12FN3O/c9-5-2-8(13)4(1-6(5)11)7(12)3-10/h1-2,7,13H,3,10-12H2/t7-/m1/s1.
What are the key properties of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol?
4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol has a molecular weight of 185.20 g/mol, XLogP of 0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol is sourced from PubChem (CID 55273541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).