1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol

C14H21FO3 — CID 114265291

IUPAC1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol
SMILESCC(O)c1ccc(OCC(O)C(C)(C)C)cc1F
InChIInChI=1S/C14H21FO3/c1-9(16)11-6-5-10(7-12(11)15)18-8-13(17)14(2,3)4/h5-7,9,13,16-17H,8H2,1-4H3
InChIKeyLKPFKCOXUDSBCI-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.66
Rot. Bonds4

About 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol

1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol (PubChem CID 114265291) has the molecular formula C14H21FO3 and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol
PubChem CID114265291
Molecular FormulaC14H21FO3
Molecular Weight256.32 g/mol
Exact Mass256.15
IUPAC Name1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol
SMILESCC(O)c1ccc(OCC(O)C(C)(C)C)cc1F
InChIInChI=1S/C14H21FO3/c1-9(16)11-6-5-10(7-12(11)15)18-8-13(17)14(2,3)4/h5-7,9,13,16-17H,8H2,1-4H3
InChIKeyLKPFKCOXUDSBCI-UHFFFAOYSA-N
XLogP2.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-(2,4-dimethylpentoxy)-2-fluorophenyl]ethanol
CID 114200318
(1R)-1-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]ethanol
CID 107719914
1-(2-fluoro-4-propoxyphenyl)ethanol
CID 107719521
(1R)-1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanol
CID 107720039
(1R)-1-(2-fluoro-4-prop-2-enoxyphenyl)ethanol
CID 107719948
1-[2-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 107719530
1-[4-[(1R)-1-hydroxyethyl]phenoxy]-3,3-dimethylbutan-2-ol
CID 114265284
1-[4-[2-(4-bromophenoxy)ethoxy]-2-fluorophenyl]ethanol
CID 107719528
(1R)-1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanol
CID 107720300
1-[2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 107719630
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 107720244
(1R)-1-[2-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 107720145

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol (CID 114265291) is 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol is CC(O)c1ccc(OCC(O)C(C)(C)C)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol?
The InChIKey is LKPFKCOXUDSBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3/c1-9(16)11-6-5-10(7-12(11)15)18-8-13(17)14(2,3)4/h5-7,9,13,16-17H,8H2,1-4H3.
What are the key properties of 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol?
1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol has a molecular weight of 256.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 114265291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).