4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline

C13H18F3NO2 — CID 6485753

IUPAC4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCOc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-12(2,18-3)6-7-19-11-5-4-9(17)8-10(11)13(14,15)16/h4-5,8H,6-7,17H2,1-3H3
InChIKeyQKZKBVKWKCNIRG-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.48
Rot. Bonds5

About 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline

4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline (PubChem CID 6485753) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline
PubChem CID6485753
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCOc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-12(2,18-3)6-7-19-11-5-4-9(17)8-10(11)13(14,15)16/h4-5,8H,6-7,17H2,1-3H3
InChIKeyQKZKBVKWKCNIRG-UHFFFAOYSA-N
XLogP3.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyloxyaniline
CID 22860
5-Amino-2-methoxybenzotrifluoride
CID 600705
2-(2-Methoxyethoxy)-5-(trifluoromethyl)aniline
CID 2392234
4-(2-Phenylethoxy)aniline
CID 3026856
3-(Phenoxymethyl)aniline
CID 427435
Benzenamine, 4-(octyloxy)-
CID 123490
5-Amino-2-methoxybenzonitrile
CID 4102671
4-[(4-Iodophenyl)methoxy]aniline
CID 65501638
4-Benzyloxyaniline hydrochloride
CID 2723831
4-(3-Methylbutoxy)benzenamine
CID 21262
Aniline, p-(3-phenylpropoxy)-
CID 42154
4-Nitro-2-(trifluoromethyl)anisole
CID 69562

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline (CID 6485753) is 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline is COC(C)(C)CCOc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline?
The InChIKey is QKZKBVKWKCNIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-12(2,18-3)6-7-19-11-5-4-9(17)8-10(11)13(14,15)16/h4-5,8H,6-7,17H2,1-3H3.
What are the key properties of 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline?
4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline has a molecular weight of 277.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutoxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 6485753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).