2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol

C11H14FNO — CID 55269488

IUPAC2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol
SMILESC=CC[C@H](N)c1c(O)ccc(F)c1C
InChIInChI=1S/C11H14FNO/c1-3-4-9(13)11-7(2)8(12)5-6-10(11)14/h3,5-6,9,14H,1,4,13H2,2H3/t9-/m0/s1
InChIKeyBKBLOAZFOLTCHN-VIFPVBQESA-N
MW195.24 g/mol
LogP2.42
Rot. Bonds3

About 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol

2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol (PubChem CID 55269488) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol
PubChem CID55269488
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol
SMILESC=CC[C@H](N)c1c(O)ccc(F)c1C
InChIInChI=1S/C11H14FNO/c1-3-4-9(13)11-7(2)8(12)5-6-10(11)14/h3,5-6,9,14H,1,4,13H2,2H3/t9-/m0/s1
InChIKeyBKBLOAZFOLTCHN-VIFPVBQESA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.42
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

2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol
CID 130618119
2-[(1R)-1-amino-3-hydroxypropyl]-4-fluoro-3-methylphenol
CID 55272188
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
(1R)-1-(2,3,6-trifluorophenyl)but-3-en-1-amine
CID 130663847
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride
CID 171254368
1-[(1S)-1-aminobut-3-enyl]naphthalen-2-ol;hydrochloride
CID 171232050
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468
2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171235923
(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)but-3-en-1-amine
CID 55293036
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol (CID 55269488) is 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol is C=CC[C@H](N)c1c(O)ccc(F)c1C.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol?
The InChIKey is BKBLOAZFOLTCHN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FNO/c1-3-4-9(13)11-7(2)8(12)5-6-10(11)14/h3,5-6,9,14H,1,4,13H2,2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol?
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol has a molecular weight of 195.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol is sourced from PubChem (CID 55269488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).