3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol

C12H17FO3 — CID 123743438

IUPAC3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol
SMILESCC(O)OCC(CCO)c1ccccc1F
InChIInChI=1S/C12H17FO3/c1-9(15)16-8-10(6-7-14)11-4-2-3-5-12(11)13/h2-5,9-10,14-15H,6-8H2,1H3
InChIKeyHSTNFNAUPFIHDV-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.65
Rot. Bonds6

About 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol

3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol (PubChem CID 123743438) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol
PubChem CID123743438
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol
SMILESCC(O)OCC(CCO)c1ccccc1F
InChIInChI=1S/C12H17FO3/c1-9(15)16-8-10(6-7-14)11-4-2-3-5-12(11)13/h2-5,9-10,14-15H,6-8H2,1H3
InChIKeyHSTNFNAUPFIHDV-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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

2-Phenylpropionaldehyde dimethyl acetal
CID 62336
Acetaldehyde phenethyl propyl acetal
CID 61403
Phenyl acetaldehyde diisobutyl acetal
CID 71544
Phenylacetaldehyde diethyl acetal
CID 80584
Acetaldehyde butyl phenethyl acetal
CID 62876
Benzene, (2-(1-ethoxyethoxy)ethyl)-
CID 102849
Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
CID 109464
Benzene, [2,2-bis[(3,7-dimethyl-6-octen-1-yl)oxy]ethyl]-
CID 106732
4-(4-Fluorophenyl)-2,3-dimethylbutan-1-ol
CID 140322397
2-Fluoro-2-phenylpropan-1-ol
CID 10953738
(S)-(+)-2-phenyl-3-methylbutanol
CID 11321150
2-Phenylpentan-1-ol
CID 13130288

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol?
The IUPAC name of 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol (CID 123743438) is 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol.
What is the SMILES notation for 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol?
The canonical SMILES for 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol is CC(O)OCC(CCO)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol?
The InChIKey is HSTNFNAUPFIHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3/c1-9(15)16-8-10(6-7-14)11-4-2-3-5-12(11)13/h2-5,9-10,14-15H,6-8H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol?
3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol has a molecular weight of 228.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-(1-hydroxyethoxy)butan-1-ol is sourced from PubChem (CID 123743438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).