N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C12H20F3N — CID 115513670

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCCC1=CCCCC1
InChIInChI=1S/C12H20F3N/c13-12(14,15)8-4-9-16-10-7-11-5-2-1-3-6-11/h5,16H,1-4,6-10H2
InChIKeyCBONMNDHSBXOOA-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.81
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115513670) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115513670
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCCC1=CCCCC1
InChIInChI=1S/C12H20F3N/c13-12(14,15)8-4-9-16-10-7-11-5-2-1-3-6-11/h5,16H,1-4,6-10H2
InChIKeyCBONMNDHSBXOOA-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 115513670) is N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is CBONMNDHSBXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N/c13-12(14,15)8-4-9-16-10-7-11-5-2-1-3-6-11/h5,16H,1-4,6-10H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 235.29 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115513670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).