2-(butylamino)-1-(3-fluorophenyl)ethanol

C12H18FNO — CID 11404

IUPAC2-(butylamino)-1-(3-fluorophenyl)ethanol
SMILESCCCCNCC(O)c1cccc(F)c1
InChIInChI=1S/C12H18FNO/c1-2-3-7-14-9-12(15)10-5-4-6-11(13)8-10/h4-6,8,12,14-15H,2-3,7,9H2,1H3
InChIKeyVYSHHZZXEWZRRN-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.25
Rot. Bonds6

About 2-(butylamino)-1-(3-fluorophenyl)ethanol

2-(butylamino)-1-(3-fluorophenyl)ethanol (PubChem CID 11404) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-(butylamino)-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-(3-fluorophenyl)ethanol
PubChem CID11404
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-(butylamino)-1-(3-fluorophenyl)ethanol
SMILESCCCCNCC(O)c1cccc(F)c1
InChIInChI=1S/C12H18FNO/c1-2-3-7-14-9-12(15)10-5-4-6-11(13)8-10/h4-6,8,12,14-15H,2-3,7,9H2,1H3
InChIKeyVYSHHZZXEWZRRN-UHFFFAOYSA-N
XLogP2.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-(butylamino)-1-(3-fluorophenyl)ethanol (CID 11404) is 2-(butylamino)-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-(butylamino)-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-(butylamino)-1-(3-fluorophenyl)ethanol is CCCCNCC(O)c1cccc(F)c1.
What is the InChIKey of 2-(butylamino)-1-(3-fluorophenyl)ethanol?
The InChIKey is VYSHHZZXEWZRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-2-3-7-14-9-12(15)10-5-4-6-11(13)8-10/h4-6,8,12,14-15H,2-3,7,9H2,1H3.
What are the key properties of 2-(butylamino)-1-(3-fluorophenyl)ethanol?
2-(butylamino)-1-(3-fluorophenyl)ethanol has a molecular weight of 211.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 11404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).