(3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol

C12H17FO3 — CID 170123183

IUPAC(3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol
SMILESCCOc1cc(C(O)O)cc(F)c1C(C)C
InChIInChI=1S/C12H17FO3/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)7(2)3/h5-7,12,14-15H,4H2,1-3H3
InChIKeyBAXHXPZFAMLVCW-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.33
Rot. Bonds4

About (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol

(3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol (PubChem CID 170123183) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol.

Molecular Properties

Compound Name(3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol
PubChem CID170123183
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name(3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol
SMILESCCOc1cc(C(O)O)cc(F)c1C(C)C
InChIInChI=1S/C12H17FO3/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)7(2)3/h5-7,12,14-15H,4H2,1-3H3
InChIKeyBAXHXPZFAMLVCW-UHFFFAOYSA-N
XLogP2.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-ethoxy-4-fluorophenyl)ethanol
CID 97294338
1-(4-ethoxy-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 112512391
1-ethoxy-2,4-difluoro-3-propan-2-ylbenzene
CID 58402522
1-ethoxy-2,4-difluoro-5-propan-2-ylbenzene
CID 71055564
2-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)propan-1-amine
CID 117324048
(4-bromo-2,6-difluorophenyl)-(2-ethoxyphenyl)methanol
CID 115795618
2-amino-2-(4-ethoxy-3-fluorophenyl)ethanol
CID 82282191
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol
CID 87960841
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
2-methyl-1-(3,4,5-triethoxyphenyl)butan-1-ol
CID 115823357
3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 116852954

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol?
The IUPAC name of (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol (CID 170123183) is (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol.
What is the SMILES notation for (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol?
The canonical SMILES for (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol is CCOc1cc(C(O)O)cc(F)c1C(C)C.
What is the InChIKey of (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol?
The InChIKey is BAXHXPZFAMLVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)7(2)3/h5-7,12,14-15H,4H2,1-3H3.
What are the key properties of (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol?
(3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol has a molecular weight of 228.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-5-fluoro-4-propan-2-ylphenyl)methanediol is sourced from PubChem (CID 170123183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).