N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine

C11H18F3NO — CID 115896002

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCCC1=CCOCC1
InChIInChI=1S/C11H18F3NO/c1-9(8-11(12,13)14)15-5-2-10-3-6-16-7-4-10/h3,9,15H,2,4-8H2,1H3
InChIKeyWLVYCSZFCIZJGA-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.65
Rot. Bonds5

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 115896002) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine
PubChem CID115896002
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCCC1=CCOCC1
InChIInChI=1S/C11H18F3NO/c1-9(8-11(12,13)14)15-5-2-10-3-6-16-7-4-10/h3,9,15H,2,4-8H2,1H3
InChIKeyWLVYCSZFCIZJGA-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-5,5,5-trifluoropentan-1-amine
CID 115757862
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]cyclobutanamine
CID 104005710
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]hex-5-en-2-amine
CID 104583559
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-5-methoxypentan-1-amine
CID 115741936
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4-methoxybutan-2-amine
CID 115763581
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-methoxypropan-2-amine
CID 115763582
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine
CID 115763768
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]cyclopentanamine
CID 115763772
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]cyclohexanamine
CID 115763783
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2,2-dimethylpropan-1-amine
CID 115763788
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]cycloheptanamine
CID 115763808
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]oxan-4-amine
CID 115763812

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine (CID 115896002) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCCC1=CCOCC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is WLVYCSZFCIZJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-9(8-11(12,13)14)15-5-2-10-3-6-16-7-4-10/h3,9,15H,2,4-8H2,1H3.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 237.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 115896002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).