2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol

C10H12F3NO — CID 131506942

IUPAC2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
SMILESCCC[C@H](N)c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C10H12F3NO/c1-2-3-6(14)8-7(15)4-5(11)9(12)10(8)13/h4,6,15H,2-3,14H2,1H3/t6-/m0/s1
InChIKeyKFZNQDXXXCKTFG-LURJTMIESA-N
MW219.21 g/mol
LogP2.61
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol

2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol (PubChem CID 131506942) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
PubChem CID131506942
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
SMILESCCC[C@H](N)c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C10H12F3NO/c1-2-3-6(14)8-7(15)4-5(11)9(12)10(8)13/h4,6,15H,2-3,14H2,1H3/t6-/m0/s1
InChIKeyKFZNQDXXXCKTFG-LURJTMIESA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
CID 171257732
2-[(1S)-1-aminobutyl]-4,5-difluorophenol
CID 130865865
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
2-(1-aminobutyl)-5-methylbenzene-1,3-diol
CID 55269868
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
4-[(1R)-1-aminobutyl]-2-fluorophenol;hydrochloride
CID 171198748
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
CID 115833229

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol?
The IUPAC name of 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol (CID 131506942) is 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol is CCC[C@H](N)c1c(O)cc(F)c(F)c1F.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol?
The InChIKey is KFZNQDXXXCKTFG-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F3NO/c1-2-3-6(14)8-7(15)4-5(11)9(12)10(8)13/h4,6,15H,2-3,14H2,1H3/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol?
2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol has a molecular weight of 219.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol is sourced from PubChem (CID 131506942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).