4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride

C12H19ClFNO — CID 171218697

IUPAC4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(O)cc1F.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-2-3-4-5-12(14)10-7-6-9(15)8-11(10)13;/h6-8,12,15H,2-5,14H2,1H3;1H/t12-;/m0./s1
InChIKeyPIJNGGVQFOHDGG-YDALLXLXSA-N
MW247.74 g/mol
LogP3.53
Rot. Bonds5

About 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride

4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride (PubChem CID 171218697) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride
PubChem CID171218697
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(O)cc1F.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-2-3-4-5-12(14)10-7-6-9(15)8-11(10)13;/h6-8,12,15H,2-5,14H2,1H3;1H/t12-;/m0./s1
InChIKeyPIJNGGVQFOHDGG-YDALLXLXSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-3-hydroxypropyl]-3-fluorophenol
CID 55270720
4-(1-amino-2-hydroxyethyl)-3-fluorophenol
CID 55282976
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
4-[(1R)-1-aminopentyl]-3-methylphenol
CID 55253511
2-[(1R)-1-aminohexyl]-4-fluorophenol;hydrochloride
CID 171198955
4-(1-amino-2-methoxyethyl)-3-fluorophenol
CID 55273323
2-[(1S)-1-aminohexyl]-4-fluorophenol
CID 171218475
(1R)-1-(2,4,5-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171209909
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
2-[(1S)-1-aminopentyl]-6-fluorophenol;hydrochloride
CID 171218438

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride (CID 171218697) is 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride is CCCCC[C@H](N)c1ccc(O)cc1F.Cl.
What is the InChIKey of 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride?
The InChIKey is PIJNGGVQFOHDGG-YDALLXLXSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-2-3-4-5-12(14)10-7-6-9(15)8-11(10)13;/h6-8,12,15H,2-5,14H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride?
4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride has a molecular weight of 247.74 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride is sourced from PubChem (CID 171218697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).