3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C12H16F3NO — CID 28673176

IUPAC3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCOCCCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-17-7-3-6-16-9-10-4-2-5-11(8-10)12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3
InChIKeyVLGNJWIMXUVMLX-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.83
Rot. Bonds6

About 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 28673176) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID28673176
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCOCCCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-17-7-3-6-16-9-10-4-2-5-11(8-10)12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3
InChIKeyVLGNJWIMXUVMLX-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115592418
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
N-(2-methoxyethoxy)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 82714881
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 116511827
N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
1-[3-(trifluoromethyl)phenyl]-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 134015070

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 28673176) is 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is COCCCNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is VLGNJWIMXUVMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-17-7-3-6-16-9-10-4-2-5-11(8-10)12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3.
What are the key properties of 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 28673176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).