2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol

C12H20FNO — CID 169245451

IUPAC2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol
SMILESCCCCNCC(O)C1=C(F)CCC=C1
InChIInChI=1S/C12H20FNO/c1-2-3-8-14-9-12(15)10-6-4-5-7-11(10)13/h4,6,12,14-15H,2-3,5,7-9H2,1H3
InChIKeySKJXLVBRQVUKHU-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.31
Rot. Bonds6

About 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol

2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol (PubChem CID 169245451) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol
PubChem CID169245451
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol
SMILESCCCCNCC(O)C1=C(F)CCC=C1
InChIInChI=1S/C12H20FNO/c1-2-3-8-14-9-12(15)10-6-4-5-7-11(10)13/h4,6,12,14-15H,2-3,5,7-9H2,1H3
InChIKeySKJXLVBRQVUKHU-UHFFFAOYSA-N
XLogP2.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.31
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-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol?
The IUPAC name of 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol (CID 169245451) is 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol.
What is the SMILES notation for 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol?
The canonical SMILES for 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol is CCCCNCC(O)C1=C(F)CCC=C1.
What is the InChIKey of 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol?
The InChIKey is SKJXLVBRQVUKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO/c1-2-3-8-14-9-12(15)10-6-4-5-7-11(10)13/h4,6,12,14-15H,2-3,5,7-9H2,1H3.
What are the key properties of 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol?
2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol has a molecular weight of 213.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol is sourced from PubChem (CID 169245451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).