(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol

C10H15FN2O — CID 131049371

IUPAC(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol
SMILESCC[C@H](N)[C@@H](O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H15FN2O/c1-2-8(12)10(14)6-3-4-7(11)9(13)5-6/h3-5,8,10,14H,2,12-13H2,1H3/t8-,10-/m0/s1
InChIKeySTZKDLBIZBEILS-WPRPVWTQSA-N
MW198.24 g/mol
LogP1.18
Rot. Bonds3

About (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol

(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol (PubChem CID 131049371) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol
PubChem CID131049371
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol
SMILESCC[C@H](N)[C@@H](O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H15FN2O/c1-2-8(12)10(14)6-3-4-7(11)9(13)5-6/h3-5,8,10,14H,2,12-13H2,1H3/t8-,10-/m0/s1
InChIKeySTZKDLBIZBEILS-WPRPVWTQSA-N
XLogP1.18
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2-amino-1-hydroxybutyl)-2-fluorophenol
CID 123621171
2-amino-1-(4-bromo-3-fluorophenyl)butan-1-ol
CID 81436992
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
(1S)-1-(3-amino-4-fluorophenyl)ethanol
CID 70331602
(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
CID 131093419
5-(1-amino-2-methylpropyl)-2-fluoroaniline
CID 55283419
(2R)-2-amino-2-(3-amino-4-fluorophenyl)ethanol
CID 66513607
3-(3-amino-4-fluorophenyl)-2,3-dihydroxypropanamide
CID 171867878
2-amino-1-[3-(difluoromethyl)phenyl]butan-1-ol
CID 115527154
2-amino-1-(4-propan-2-ylphenyl)butan-1-ol
CID 43566119
(3-amino-4-fluorophenyl)-methoxymethanol
CID 123185481
2-amino-1-(2-amino-5-chlorophenyl)butan-1-ol
CID 130893189

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol?
The IUPAC name of (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol (CID 131049371) is (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol is CC[C@H](N)[C@@H](O)c1ccc(F)c(N)c1.
What is the InChIKey of (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol?
The InChIKey is STZKDLBIZBEILS-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-2-8(12)10(14)6-3-4-7(11)9(13)5-6/h3-5,8,10,14H,2,12-13H2,1H3/t8-,10-/m0/s1.
What are the key properties of (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol?
(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol has a molecular weight of 198.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 131049371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).