3-(4-fluorobutyl)benzene-1,2-diol

C10H13FO2 — CID 68899588

IUPAC3-(4-fluorobutyl)benzene-1,2-diol
SMILESOc1cccc(CCCCF)c1O
InChIInChI=1S/C10H13FO2/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6,12-13H,1-2,4,7H2
InChIKeyMYRXCQICTYZOMO-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.39
Rot. Bonds4

About 3-(4-fluorobutyl)benzene-1,2-diol

3-(4-fluorobutyl)benzene-1,2-diol (PubChem CID 68899588) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is 3-(4-fluorobutyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(4-fluorobutyl)benzene-1,2-diol
PubChem CID68899588
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Name3-(4-fluorobutyl)benzene-1,2-diol
SMILESOc1cccc(CCCCF)c1O
InChIInChI=1S/C10H13FO2/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6,12-13H,1-2,4,7H2
InChIKeyMYRXCQICTYZOMO-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498409
3-(8,8-diiodooctyl)benzene-1,2-diol
CID 154435592
2-(4-aminobutyl)-6-fluorophenol
CID 117279586
2-(3-aminopropyl)-6-(fluoromethyl)phenol
CID 84659153
3-[3-(methylamino)propyl]benzene-1,2-diol
CID 84732350
1-(4-fluorobutyl)naphthalene
CID 174977280
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobutyl)benzene-1,2-diol?
The IUPAC name of 3-(4-fluorobutyl)benzene-1,2-diol (CID 68899588) is 3-(4-fluorobutyl)benzene-1,2-diol.
What is the SMILES notation for 3-(4-fluorobutyl)benzene-1,2-diol?
The canonical SMILES for 3-(4-fluorobutyl)benzene-1,2-diol is Oc1cccc(CCCCF)c1O.
What is the InChIKey of 3-(4-fluorobutyl)benzene-1,2-diol?
The InChIKey is MYRXCQICTYZOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6,12-13H,1-2,4,7H2.
What are the key properties of 3-(4-fluorobutyl)benzene-1,2-diol?
3-(4-fluorobutyl)benzene-1,2-diol has a molecular weight of 184.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutyl)benzene-1,2-diol is sourced from PubChem (CID 68899588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).