2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol

C10H11ClFNO — CID 131143638

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
SMILESC=CC[C@@H](N)c1cc(Cl)cc(F)c1O
InChIInChI=1S/C10H11ClFNO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h2,4-5,9,14H,1,3,13H2/t9-/m1/s1
InChIKeyKMRJGLAICAWOTD-SECBINFHSA-N
MW215.66 g/mol
LogP2.76
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol

2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol (PubChem CID 131143638) has the molecular formula C10H11ClFNO and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
PubChem CID131143638
Molecular FormulaC10H11ClFNO
Molecular Weight215.66 g/mol
Exact Mass215.05
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
SMILESC=CC[C@@H](N)c1cc(Cl)cc(F)c1O
InChIInChI=1S/C10H11ClFNO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h2,4-5,9,14H,1,3,13H2/t9-/m1/s1
InChIKeyKMRJGLAICAWOTD-SECBINFHSA-N
XLogP2.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
CID 171255924
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257755
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol
CID 130817305
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
CID 130691292
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol (CID 131143638) is 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol is C=CC[C@@H](N)c1cc(Cl)cc(F)c1O.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol?
The InChIKey is KMRJGLAICAWOTD-SECBINFHSA-N. The full InChI is InChI=1S/C10H11ClFNO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h2,4-5,9,14H,1,3,13H2/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol?
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol has a molecular weight of 215.66 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol is sourced from PubChem (CID 131143638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).