2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol

C9H12F3NO — CID 163671970

IUPAC2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol
SMILESCC1(F)CC(C(O)CN)=CC(F)=C1F
InChIInChI=1S/C9H12F3NO/c1-9(12)3-5(7(14)4-13)2-6(10)8(9)11/h2,7,14H,3-4,13H2,1H3
InChIKeyJDIQXDWUHSCHAT-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.51
Rot. Bonds2

About 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol

2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol (PubChem CID 163671970) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol.

Molecular Properties

Compound Name2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol
PubChem CID163671970
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol
SMILESCC1(F)CC(C(O)CN)=CC(F)=C1F
InChIInChI=1S/C9H12F3NO/c1-9(12)3-5(7(14)4-13)2-6(10)8(9)11/h2,7,14H,3-4,13H2,1H3
InChIKeyJDIQXDWUHSCHAT-UHFFFAOYSA-N
XLogP1.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol?
The IUPAC name of 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol (CID 163671970) is 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol.
What is the SMILES notation for 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol?
The canonical SMILES for 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol is CC1(F)CC(C(O)CN)=CC(F)=C1F.
What is the InChIKey of 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol?
The InChIKey is JDIQXDWUHSCHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-9(12)3-5(7(14)4-13)2-6(10)8(9)11/h2,7,14H,3-4,13H2,1H3.
What are the key properties of 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol?
2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol has a molecular weight of 207.19 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4,5-trifluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanol is sourced from PubChem (CID 163671970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).