2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol

C10H15F2NO — CID 166734917

IUPAC2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol
SMILESCC(N)C1=CC(C(F)(F)CO)CC=C1
InChIInChI=1S/C10H15F2NO/c1-7(13)8-3-2-4-9(5-8)10(11,12)6-14/h2-3,5,7,9,14H,4,6,13H2,1H3
InChIKeyQRSIJCBJHFOGLM-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.46
Rot. Bonds3

About 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol

2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol (PubChem CID 166734917) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol
PubChem CID166734917
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol
SMILESCC(N)C1=CC(C(F)(F)CO)CC=C1
InChIInChI=1S/C10H15F2NO/c1-7(13)8-3-2-4-9(5-8)10(11,12)6-14/h2-3,5,7,9,14H,4,6,13H2,1H3
InChIKeyQRSIJCBJHFOGLM-UHFFFAOYSA-N
XLogP1.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol?
The IUPAC name of 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol (CID 166734917) is 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol?
The canonical SMILES for 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol is CC(N)C1=CC(C(F)(F)CO)CC=C1.
What is the InChIKey of 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol?
The InChIKey is QRSIJCBJHFOGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-7(13)8-3-2-4-9(5-8)10(11,12)6-14/h2-3,5,7,9,14H,4,6,13H2,1H3.
What are the key properties of 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol?
2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol has a molecular weight of 203.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)cyclohexa-2,4-dien-1-yl]-2,2-difluoroethanol is sourced from PubChem (CID 166734917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).