1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol

C14H22FNO — CID 43506190

IUPAC1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
SMILESCCC(C)N(CC)c1ccc(C(C)O)cc1F
InChIInChI=1S/C14H22FNO/c1-5-10(3)16(6-2)14-8-7-12(11(4)17)9-13(14)15/h7-11,17H,5-6H2,1-4H3
InChIKeyHOAGBWPXNDXVBP-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol

1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol (PubChem CID 43506190) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
PubChem CID43506190
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
SMILESCCC(C)N(CC)c1ccc(C(C)O)cc1F
InChIInChI=1S/C14H22FNO/c1-5-10(3)16(6-2)14-8-7-12(11(4)17)9-13(14)15/h7-11,17H,5-6H2,1-4H3
InChIKeyHOAGBWPXNDXVBP-UHFFFAOYSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol?
The IUPAC name of 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol (CID 43506190) is 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol.
What is the SMILES notation for 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol?
The canonical SMILES for 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol is CCC(C)N(CC)c1ccc(C(C)O)cc1F.
What is the InChIKey of 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol?
The InChIKey is HOAGBWPXNDXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-5-10(3)16(6-2)14-8-7-12(11(4)17)9-13(14)15/h7-11,17H,5-6H2,1-4H3.
What are the key properties of 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol?
1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol has a molecular weight of 239.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol is sourced from PubChem (CID 43506190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).