2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol

C13H22FNO — CID 163990228

IUPAC2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol
SMILESCC(C)C1=CC=C(C(C)NCCO)C(F)C1
InChIInChI=1S/C13H22FNO/c1-9(2)11-4-5-12(13(14)8-11)10(3)15-6-7-16/h4-5,9-10,13,15-16H,6-8H2,1-3H3
InChIKeyTZYIHZIIOIOODX-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.21
Rot. Bonds5

About 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol

2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol (PubChem CID 163990228) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol.

Molecular Properties

Compound Name2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol
PubChem CID163990228
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol
SMILESCC(C)C1=CC=C(C(C)NCCO)C(F)C1
InChIInChI=1S/C13H22FNO/c1-9(2)11-4-5-12(13(14)8-11)10(3)15-6-7-16/h4-5,9-10,13,15-16H,6-8H2,1-3H3
InChIKeyTZYIHZIIOIOODX-UHFFFAOYSA-N
XLogP2.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol?
The IUPAC name of 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol (CID 163990228) is 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol.
What is the SMILES notation for 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol?
The canonical SMILES for 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol is CC(C)C1=CC=C(C(C)NCCO)C(F)C1.
What is the InChIKey of 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol?
The InChIKey is TZYIHZIIOIOODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO/c1-9(2)11-4-5-12(13(14)8-11)10(3)15-6-7-16/h4-5,9-10,13,15-16H,6-8H2,1-3H3.
What are the key properties of 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol?
2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol has a molecular weight of 227.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethylamino]ethanol is sourced from PubChem (CID 163990228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).