4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol

C12H18FNO2 — CID 64912479

IUPAC4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol
SMILESCC(O)CCNCC(O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2/c1-9(15)6-7-14-8-12(16)10-2-4-11(13)5-3-10/h2-5,9,12,14-16H,6-8H2,1H3
InChIKeyIUMVZNGHTOCKLB-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.22
Rot. Bonds6

About 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol

4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol (PubChem CID 64912479) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol
PubChem CID64912479
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol
SMILESCC(O)CCNCC(O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2/c1-9(15)6-7-14-8-12(16)10-2-4-11(13)5-3-10/h2-5,9,12,14-16H,6-8H2,1H3
InChIKeyIUMVZNGHTOCKLB-UHFFFAOYSA-N
XLogP1.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-[2-(4-fluorophenyl)propyl]-3-methylbutan-1-amine
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(1R)-1-(4-fluorophenyl)-2-[[(2R)-pentan-2-yl]amino]ethanol
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4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol?
The IUPAC name of 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol (CID 64912479) is 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol is CC(O)CCNCC(O)c1ccc(F)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol?
The InChIKey is IUMVZNGHTOCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-9(15)6-7-14-8-12(16)10-2-4-11(13)5-3-10/h2-5,9,12,14-16H,6-8H2,1H3.
What are the key properties of 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol?
4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol has a molecular weight of 227.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol is sourced from PubChem (CID 64912479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).