4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline

C14H20F3NO2 — CID 106665122

IUPAC4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCOCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-13(2,19-3)6-7-20-9-10-4-5-11(18)8-12(10)14(15,16)17/h4-5,8H,6-7,9,18H2,1-3H3
InChIKeyUYVGHSZQVDSCDY-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.62
Rot. Bonds6

About 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline

4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline (PubChem CID 106665122) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline
PubChem CID106665122
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCOCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-13(2,19-3)6-7-20-9-10-4-5-11(18)8-12(10)14(15,16)17/h4-5,8H,6-7,9,18H2,1-3H3
InChIKeyUYVGHSZQVDSCDY-UHFFFAOYSA-N
XLogP3.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.62
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'}

Analyze 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline (CID 106665122) is 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline is COC(C)(C)CCOCc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is UYVGHSZQVDSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-13(2,19-3)6-7-20-9-10-4-5-11(18)8-12(10)14(15,16)17/h4-5,8H,6-7,9,18H2,1-3H3.
What are the key properties of 4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline?
4-[(3-methoxy-3-methylbutoxy)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 291.31 g/mol, XLogP of 3.62, 6 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)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106665122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).