1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol

C12H17FO3 — CID 112509946

IUPAC1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc(C(O)CCCCO)cc1F
InChIInChI=1S/C12H17FO3/c1-16-12-6-5-9(8-10(12)13)11(15)4-2-3-7-14/h5-6,8,11,14-15H,2-4,7H2,1H3
InChIKeyAJJXAHZKSQYWFG-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.03
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol

1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol (PubChem CID 112509946) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol
PubChem CID112509946
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc(C(O)CCCCO)cc1F
InChIInChI=1S/C12H17FO3/c1-16-12-6-5-9(8-10(12)13)11(15)4-2-3-7-14/h5-6,8,11,14-15H,2-4,7H2,1H3
InChIKeyAJJXAHZKSQYWFG-UHFFFAOYSA-N
XLogP2.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)undecan-1-ol
CID 65151223
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(3-fluoro-4-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 65151867
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224437
1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol
CID 65134806
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanol
CID 65101453
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 65130437
1-(3-fluoro-4-methoxyphenyl)-2-propoxyethanol
CID 62797147

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol (CID 112509946) is 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol is COc1ccc(C(O)CCCCO)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol?
The InChIKey is AJJXAHZKSQYWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3/c1-16-12-6-5-9(8-10(12)13)11(15)4-2-3-7-14/h5-6,8,11,14-15H,2-4,7H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol?
1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol has a molecular weight of 228.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol is sourced from PubChem (CID 112509946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).