1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol

C14H15FO3 — CID 171873026

IUPAC1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C14H15FO3/c15-12-6-5-11(14(18)13(17)7-8-16)9-3-1-2-4-10(9)12/h1-6,13-14,16-18H,7-8H2
InChIKeyIOQSRXVUZJLNDB-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.76
Rot. Bonds4

About 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol

1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol (PubChem CID 171873026) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
PubChem CID171873026
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C14H15FO3/c15-12-6-5-11(14(18)13(17)7-8-16)9-3-1-2-4-10(9)12/h1-6,13-14,16-18H,7-8H2
InChIKeyIOQSRXVUZJLNDB-UHFFFAOYSA-N
XLogP1.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
2,2-dichloro-1-(4-fluoronaphthalen-1-yl)ethanol
CID 164892255
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202
1-(2,6-difluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872056
1-(4-fluoronaphthalen-1-yl)pent-4-en-1-ol
CID 114088341
1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol?
The IUPAC name of 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol (CID 171873026) is 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol.
What is the SMILES notation for 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol?
The canonical SMILES for 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol is OCCC(O)C(O)c1ccc(F)c2ccccc12.
What is the InChIKey of 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol?
The InChIKey is IOQSRXVUZJLNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c15-12-6-5-11(14(18)13(17)7-8-16)9-3-1-2-4-10(9)12/h1-6,13-14,16-18H,7-8H2.
What are the key properties of 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol?
1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol has a molecular weight of 250.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol is sourced from PubChem (CID 171873026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).