2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine

C13H13F6NO — CID 103067280

IUPAC2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-8(6-20-2)7-21-11-4-9(12(14,15)16)3-10(5-11)13(17,18)19/h3-5,20H,1,6-7H2,2H3
InChIKeyWTOXVDDEGZVWGI-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.88
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine

2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine (PubChem CID 103067280) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine
PubChem CID103067280
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-8(6-20-2)7-21-11-4-9(12(14,15)16)3-10(5-11)13(17,18)19/h3-5,20H,1,6-7H2,2H3
InChIKeyWTOXVDDEGZVWGI-UHFFFAOYSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066711
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649
2-[(6-bromonaphthalen-2-yl)oxymethyl]-N-methylprop-2-en-1-amine
CID 103066721
2-[4-[2-(methylaminomethyl)prop-2-enoxy]phenyl]ethanol
CID 107709367
3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde
CID 146557286
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2544509
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
1-prop-2-enoxy-3,5-bis(trifluoromethyl)benzene
CID 162498721
3-[2-(methylaminomethyl)prop-2-enoxy]benzonitrile
CID 103066368
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
N-tert-butyl-2-[(3-tert-butylphenoxy)methyl]prop-2-en-1-amine
CID 103066892
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methylpropylcarbamoyl)acetamide
CID 7796197

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine (CID 103067280) is 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine is C=C(CNC)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is WTOXVDDEGZVWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c1-8(6-20-2)7-21-11-4-9(12(14,15)16)3-10(5-11)13(17,18)19/h3-5,20H,1,6-7H2,2H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine?
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 313.24 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 103067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).