2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol

C9H13F3N2O — CID 162536707

IUPAC2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol
SMILESNC1(C(F)(F)F)C=CC(NCCO)=CC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(13)3-1-7(2-4-8)14-5-6-15/h1-3,14-15H,4-6,13H2
InChIKeyVIIJBKWSCYHTBG-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.67
Rot. Bonds3

About 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol

2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol (PubChem CID 162536707) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol
PubChem CID162536707
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol
SMILESNC1(C(F)(F)F)C=CC(NCCO)=CC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(13)3-1-7(2-4-8)14-5-6-15/h1-3,14-15H,4-6,13H2
InChIKeyVIIJBKWSCYHTBG-UHFFFAOYSA-N
XLogP0.67
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol?
The IUPAC name of 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol (CID 162536707) is 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol?
The canonical SMILES for 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol is NC1(C(F)(F)F)C=CC(NCCO)=CC1.
What is the InChIKey of 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol?
The InChIKey is VIIJBKWSCYHTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(13)3-1-7(2-4-8)14-5-6-15/h1-3,14-15H,4-6,13H2.
What are the key properties of 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol?
2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol has a molecular weight of 222.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethanol is sourced from PubChem (CID 162536707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).