2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline

C12H16F3NO2 — CID 82788543

IUPAC2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
SMILESCOc1ccc(COCCCC(F)(F)F)cc1N
InChIInChI=1S/C12H16F3NO2/c1-17-11-4-3-9(7-10(11)16)8-18-6-2-5-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyISRXECWYCGZNDE-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.14
Rot. Bonds6

About 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline

2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline (PubChem CID 82788543) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
PubChem CID82788543
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
SMILESCOc1ccc(COCCCC(F)(F)F)cc1N
InChIInChI=1S/C12H16F3NO2/c1-17-11-4-3-9(7-10(11)16)8-18-6-2-5-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyISRXECWYCGZNDE-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 106790455
1-[4-methoxy-3-(4,4,4-trifluorobutoxymethyl)phenyl]-N-methylmethanamine
CID 82790045
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679
2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 106791383
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
2-methoxy-5-(thiophen-2-ylmethoxymethyl)aniline
CID 54967007
5-[(2-bromophenyl)methoxymethyl]-2-methoxyaniline
CID 82828566
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
CID 82959498
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260
4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
CID 82789716

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline?
The IUPAC name of 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline (CID 82788543) is 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline.
What is the SMILES notation for 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline?
The canonical SMILES for 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline is COc1ccc(COCCCC(F)(F)F)cc1N.
What is the InChIKey of 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline?
The InChIKey is ISRXECWYCGZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-17-11-4-3-9(7-10(11)16)8-18-6-2-5-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3.
What are the key properties of 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline?
2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline has a molecular weight of 263.26 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline is sourced from PubChem (CID 82788543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).