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

C16H16F3NO2 — CID 119113161

IUPAC1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESCOc1ccc(CNCc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C16H16F3NO2/c1-21-14-4-3-10(7-15(14)22-2)8-20-9-11-5-12(17)16(19)13(18)6-11/h3-7,20H,8-9H2,1-2H3
InChIKeyVBWQUKASHPECJT-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.41
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine (PubChem CID 119113161) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
PubChem CID119113161
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESCOc1ccc(CNCc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C16H16F3NO2/c1-21-14-4-3-10(7-15(14)22-2)8-20-9-11-5-12(17)16(19)13(18)6-11/h3-7,20H,8-9H2,1-2H3
InChIKeyVBWQUKASHPECJT-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.41
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-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
N-[(3-bromo-5-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 112731993
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
CID 11303039
CID 11303039
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
1-(3,4-dimethoxyphenyl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81318644
N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17294501
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(3,4-dimethoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82799891
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
1-(3,4-difluorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 792126

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine (CID 119113161) is 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine is COc1ccc(CNCc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The InChIKey is VBWQUKASHPECJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-21-14-4-3-10(7-15(14)22-2)8-20-9-11-5-12(17)16(19)13(18)6-11/h3-7,20H,8-9H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine has a molecular weight of 311.30 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine is sourced from PubChem (CID 119113161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).