3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline

C12H16F3NO — CID 113326329

IUPAC3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline
SMILESCOCc1cccc(NCCCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-17-9-10-4-2-5-11(8-10)16-7-3-6-12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3
InChIKeyQJLXCCOFLAJXDB-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.59
Rot. Bonds6

About 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline

3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 113326329) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline
PubChem CID113326329
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline
SMILESCOCc1cccc(NCCCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-17-9-10-4-2-5-11(8-10)16-7-3-6-12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3
InChIKeyQJLXCCOFLAJXDB-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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-(3-ethoxypropyl)-3-(methoxymethyl)aniline
CID 65175337
N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline
CID 114271274
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
CID 113326394
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
3-(methoxymethyl)-N-methylaniline
CID 23080905
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155
(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline (CID 113326329) is 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline is COCc1cccc(NCCCC(F)(F)F)c1.
What is the InChIKey of 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is QJLXCCOFLAJXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-17-9-10-4-2-5-11(8-10)16-7-3-6-12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3.
What are the key properties of 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline?
3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 113326329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).