2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol

C11H18FNO2 — CID 91287349

IUPAC2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol
SMILESCN(C)C(C1=C(CF)C=CCC1)C(O)O
InChIInChI=1S/C11H18FNO2/c1-13(2)10(11(14)15)9-6-4-3-5-8(9)7-12/h3,5,10-11,14-15H,4,6-7H2,1-2H3
InChIKeyNVZZDDFWBGSZMB-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.84
Rot. Bonds4

About 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol

2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol (PubChem CID 91287349) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol
PubChem CID91287349
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Name2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol
SMILESCN(C)C(C1=C(CF)C=CCC1)C(O)O
InChIInChI=1S/C11H18FNO2/c1-13(2)10(11(14)15)9-6-4-3-5-8(9)7-12/h3,5,10-11,14-15H,4,6-7H2,1-2H3
InChIKeyNVZZDDFWBGSZMB-UHFFFAOYSA-N
XLogP0.84
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-(dimethylamino)-3-ethylidenehept-6-en-1-ol
CID 88360391
(2S,6Z,8Z)-2-(dimethylamino)-5-propan-2-ylidenedeca-6,8-dien-1-ol
CID 134462959
[(5E)-1-ethyl-4-methylidene-5-prop-2-enylidenepiperidin-2-yl]methanol
CID 143866514

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol?
The IUPAC name of 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol (CID 91287349) is 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol is CN(C)C(C1=C(CF)C=CCC1)C(O)O.
What is the InChIKey of 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol?
The InChIKey is NVZZDDFWBGSZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO2/c1-13(2)10(11(14)15)9-6-4-3-5-8(9)7-12/h3,5,10-11,14-15H,4,6-7H2,1-2H3.
What are the key properties of 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol?
2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol has a molecular weight of 215.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-[2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,1-diol is sourced from PubChem (CID 91287349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).