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

C13H16F3NO2 — CID 104705112

IUPACN-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
SMILESCOC1(CNCc2cc(F)c(F)c(F)c2)CCOC1
InChIInChI=1S/C13H16F3NO2/c1-18-13(2-3-19-8-13)7-17-6-9-4-10(14)12(16)11(15)5-9/h4-5,17H,2-3,6-8H2,1H3
InChIKeyHHSVSFROAHNECZ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.00
Rot. Bonds5

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

N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine (PubChem CID 104705112) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
PubChem CID104705112
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC NameN-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
SMILESCOC1(CNCc2cc(F)c(F)c(F)c2)CCOC1
InChIInChI=1S/C13H16F3NO2/c1-18-13(2-3-19-8-13)7-17-6-9-4-10(14)12(16)11(15)5-9/h4-5,17H,2-3,6-8H2,1H3
InChIKeyHHSVSFROAHNECZ-UHFFFAOYSA-N
XLogP2.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
1-(3,4-dibromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443345
1-[3-(methoxymethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704964
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759652
1-(4-cyclopropylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759669
N-[(3-methoxyoxolan-3-yl)methyl]-1-[4-(2-methylpropyl)phenyl]methanamine
CID 104705116
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966
1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705138
1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103581860
1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704871
1-(2-chloro-5-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 102615943
2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenol
CID 113443332

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine?
The IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine (CID 104705112) is N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine.
What is the SMILES notation for N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine?
The canonical SMILES for N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine is COC1(CNCc2cc(F)c(F)c(F)c2)CCOC1.
What is the InChIKey of N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine?
The InChIKey is HHSVSFROAHNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-18-13(2-3-19-8-13)7-17-6-9-4-10(14)12(16)11(15)5-9/h4-5,17H,2-3,6-8H2,1H3.
What are the key properties of N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine?
N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine has a molecular weight of 275.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine is sourced from PubChem (CID 104705112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).