1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine

C10H13F4NO — CID 87688747

IUPAC1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OC(F)(F)C(F)F)C=C1
InChIInChI=1S/C10H13F4NO/c1-6(15)7-2-4-8(5-3-7)16-10(13,14)9(11)12/h2-4,6,8-9H,5,15H2,1H3
InChIKeyXKEYBMWMIQSHNL-UHFFFAOYSA-N
MW239.21 g/mol
LogP2.46
Rot. Bonds4

About 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine

1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 87688747) has the molecular formula C10H13F4NO and a molecular weight of 239.21 g/mol. Its IUPAC name is 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID87688747
Molecular FormulaC10H13F4NO
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OC(F)(F)C(F)F)C=C1
InChIInChI=1S/C10H13F4NO/c1-6(15)7-2-4-8(5-3-7)16-10(13,14)9(11)12/h2-4,6,8-9H,5,15H2,1H3
InChIKeyXKEYBMWMIQSHNL-UHFFFAOYSA-N
XLogP2.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (CID 87688747) is 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is CC(N)C1=CCC(OC(F)(F)C(F)F)C=C1.
What is the InChIKey of 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is XKEYBMWMIQSHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4NO/c1-6(15)7-2-4-8(5-3-7)16-10(13,14)9(11)12/h2-4,6,8-9H,5,15H2,1H3.
What are the key properties of 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 239.21 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 87688747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).