2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine

C16H22F3NO — CID 103868574

IUPAC2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine
SMILESCCC1(CC)CC(NCc2cc(F)c(F)cc2F)CCO1
InChIInChI=1S/C16H22F3NO/c1-3-16(4-2)9-12(5-6-21-16)20-10-11-7-14(18)15(19)8-13(11)17/h7-8,12,20H,3-6,9-10H2,1-2H3
InChIKeyMDFMQKJGCCVQSR-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.93
Rot. Bonds5

About 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine

2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine (PubChem CID 103868574) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine
PubChem CID103868574
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine
SMILESCCC1(CC)CC(NCc2cc(F)c(F)cc2F)CCO1
InChIInChI=1S/C16H22F3NO/c1-3-16(4-2)9-12(5-6-21-16)20-10-11-7-14(18)15(19)8-13(11)17/h7-8,12,20H,3-6,9-10H2,1-2H3
InChIKeyMDFMQKJGCCVQSR-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine?
The IUPAC name of 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine (CID 103868574) is 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine?
The canonical SMILES for 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine is CCC1(CC)CC(NCc2cc(F)c(F)cc2F)CCO1.
What is the InChIKey of 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine?
The InChIKey is MDFMQKJGCCVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-3-16(4-2)9-12(5-6-21-16)20-10-11-7-14(18)15(19)8-13(11)17/h7-8,12,20H,3-6,9-10H2,1-2H3.
What are the key properties of 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine?
2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine has a molecular weight of 301.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 103868574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).