3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium

C13H18F6NO+ — CID 153499466

IUPAC3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C13H17F6NO/c14-12(15,16)10-6-9(2-1-3-20-4-5-21)7-11(8-10)13(17,18)19/h6-7,10,20-21H,1-5,8H2/p+1
InChIKeyCPGORKZOTWSPKK-UHFFFAOYSA-O
MW318.28 g/mol
LogP2.32
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium

3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium (PubChem CID 153499466) has the molecular formula C13H18F6NO+ and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium
PubChem CID153499466
Molecular FormulaC13H18F6NO+
Molecular Weight318.28 g/mol
Exact Mass318.13
IUPAC Name3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C13H17F6NO/c14-12(15,16)10-6-9(2-1-3-20-4-5-21)7-11(8-10)13(17,18)19/h6-7,10,20-21H,1-5,8H2/p+1
InChIKeyCPGORKZOTWSPKK-UHFFFAOYSA-O
XLogP2.32
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium (CID 153499466) is 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium is OCC[NH2+]CCCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium?
The InChIKey is CPGORKZOTWSPKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17F6NO/c14-12(15,16)10-6-9(2-1-3-20-4-5-21)7-11(8-10)13(17,18)19/h6-7,10,20-21H,1-5,8H2/p+1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium?
3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium has a molecular weight of 318.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 153499466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).