1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine

C13H16F3NO — CID 55147927

IUPAC1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESFc1cc(CNCC2CCCOC2)cc(F)c1F
InChIInChI=1S/C13H16F3NO/c14-11-4-10(5-12(15)13(11)16)7-17-6-9-2-1-3-18-8-9/h4-5,9,17H,1-3,6-8H2
InChIKeyMPYYFENQCHKZJL-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.62
Rot. Bonds4

About 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine

1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine (PubChem CID 55147927) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
PubChem CID55147927
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESFc1cc(CNCC2CCCOC2)cc(F)c1F
InChIInChI=1S/C13H16F3NO/c14-11-4-10(5-12(15)13(11)16)7-17-6-9-2-1-3-18-8-9/h4-5,9,17H,1-3,6-8H2
InChIKeyMPYYFENQCHKZJL-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
N-[(4-cyclopropylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 79978645
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906123
N-(furan-3-ylmethyl)-1-(oxan-3-yl)methanamine
CID 63001698
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
1-(4-ethylcyclohexyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 63451508
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
1-(oxan-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103643870
2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115690076
1-cyclopentyl-N-(oxan-3-ylmethyl)methanamine
CID 61342622

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The IUPAC name of 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine (CID 55147927) is 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine is Fc1cc(CNCC2CCCOC2)cc(F)c1F.
What is the InChIKey of 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The InChIKey is MPYYFENQCHKZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-11-4-10(5-12(15)13(11)16)7-17-6-9-2-1-3-18-8-9/h4-5,9,17H,1-3,6-8H2.
What are the key properties of 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine is sourced from PubChem (CID 55147927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).