3-methyl-4-(4,4,4-trifluorobutoxy)aniline

C11H14F3NO — CID 115517821

IUPAC3-methyl-4-(4,4,4-trifluorobutoxy)aniline
SMILESCc1cc(N)ccc1OCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO/c1-8-7-9(15)3-4-10(8)16-6-2-5-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyXCZOPWAWVUMBMR-UHFFFAOYSA-N
MW233.23 g/mol
LogP3.30
Rot. Bonds4

About 3-methyl-4-(4,4,4-trifluorobutoxy)aniline

3-methyl-4-(4,4,4-trifluorobutoxy)aniline (PubChem CID 115517821) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-methyl-4-(4,4,4-trifluorobutoxy)aniline.

Molecular Properties

Compound Name3-methyl-4-(4,4,4-trifluorobutoxy)aniline
PubChem CID115517821
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name3-methyl-4-(4,4,4-trifluorobutoxy)aniline
SMILESCc1cc(N)ccc1OCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO/c1-8-7-9(15)3-4-10(8)16-6-2-5-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyXCZOPWAWVUMBMR-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-Ethoxyaniline
CID 9076
4-Hexyloxyaniline
CID 38360
2-Methyl-4-methoxyaniline
CID 7610
4-Benzyloxyaniline
CID 22860
4-Butyloxyaniline
CID 20352
2-(o-Tolyloxy)aniline
CID 19692
Benzenamine, 4-(3-methylphenoxy)-
CID 151352
2-(2-Methoxyethoxy)-5-(trifluoromethyl)aniline
CID 2392234
Benzenamine, 4-propoxy-
CID 78221
4-(2-Phenylethoxy)aniline
CID 3026856
Benzenamine, 4-ethoxy-, hydrochloride (1:1)
CID 69478
3-(Phenoxymethyl)aniline
CID 427435

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,4-trifluorobutoxy)aniline?
The IUPAC name of 3-methyl-4-(4,4,4-trifluorobutoxy)aniline (CID 115517821) is 3-methyl-4-(4,4,4-trifluorobutoxy)aniline.
What is the SMILES notation for 3-methyl-4-(4,4,4-trifluorobutoxy)aniline?
The canonical SMILES for 3-methyl-4-(4,4,4-trifluorobutoxy)aniline is Cc1cc(N)ccc1OCCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(4,4,4-trifluorobutoxy)aniline?
The InChIKey is XCZOPWAWVUMBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-8-7-9(15)3-4-10(8)16-6-2-5-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 3-methyl-4-(4,4,4-trifluorobutoxy)aniline?
3-methyl-4-(4,4,4-trifluorobutoxy)aniline has a molecular weight of 233.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,4-trifluorobutoxy)aniline is sourced from PubChem (CID 115517821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).