N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

C14H16F5NO — CID 107139188

IUPACN-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)c(F)c(F)c(F)c1F)C1CCCOC1
InChIInChI=1S/C14H16F5NO/c1-2-20-14(7-4-3-5-21-6-7)8-9(15)11(17)13(19)12(18)10(8)16/h7,14,20H,2-6H2,1H3
InChIKeyWIQIAYNTOOATEP-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.46
Rot. Bonds4

About N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (PubChem CID 107139188) has the molecular formula C14H16F5NO and a molecular weight of 309.28 g/mol. Its IUPAC name is N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
PubChem CID107139188
Molecular FormulaC14H16F5NO
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC NameN-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)c(F)c(F)c(F)c1F)C1CCCOC1
InChIInChI=1S/C14H16F5NO/c1-2-20-14(7-4-3-5-21-6-7)8-9(15)11(17)13(19)12(18)10(8)16/h7,14,20H,2-6H2,1H3
InChIKeyWIQIAYNTOOATEP-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 114981388
N-[(2,6-dichlorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107139269
N-[(2-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107137030
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138788
N-[(2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 63010696
N-[(4-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331655
N-[oxan-3-yl(pyrimidin-5-yl)methyl]ethanamine
CID 65332037
N-[(5-methylfuran-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 63015763
N-[oxan-3-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 65332034
N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 63012736
N-[(2-methyl-1,3-thiazol-4-yl)-(oxan-3-yl)methyl]ethanamine
CID 107138881
N-[(5-methylpyrazin-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 107139268

Frequently Asked Questions

What is the IUPAC name of N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The IUPAC name of N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (CID 107139188) is N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is CCNC(c1c(F)c(F)c(F)c(F)c1F)C1CCCOC1.
What is the InChIKey of N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The InChIKey is WIQIAYNTOOATEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NO/c1-2-20-14(7-4-3-5-21-6-7)8-9(15)11(17)13(19)12(18)10(8)16/h7,14,20H,2-6H2,1H3.
What are the key properties of N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine has a molecular weight of 309.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107139188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).