6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol

C11H12F3NO2 — CID 117369568

IUPAC6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol
SMILESCOc1c(C(F)(F)F)ccc(/C=C/CN)c1O
InChIInChI=1S/C11H12F3NO2/c1-17-10-8(11(12,13)14)5-4-7(9(10)16)3-2-6-15/h2-5,16H,6,15H2,1H3/b3-2+
InChIKeyHIJFXLXXPWRWKE-NSCUHMNNSA-N
MW247.22 g/mol
LogP2.39
Rot. Bonds3

About 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol

6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol (PubChem CID 117369568) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol
PubChem CID117369568
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol
SMILESCOc1c(C(F)(F)F)ccc(/C=C/CN)c1O
InChIInChI=1S/C11H12F3NO2/c1-17-10-8(11(12,13)14)5-4-7(9(10)16)3-2-6-15/h2-5,16H,6,15H2,1H3/b3-2+
InChIKeyHIJFXLXXPWRWKE-NSCUHMNNSA-N
XLogP2.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-methoxy-4-(trifluoromethyl)benzaldehyde
CID 84685306
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-(trifluoromethyl)phenol
CID 117369569
(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674
(E)-3-(4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117285356
6-[(E)-3-aminoprop-1-enyl]-4-bromo-2-methoxy-3-methylphenol
CID 117432734
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 54775943
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 117307315
6-[(E)-3-aminoprop-1-enyl]-2,3-dimethylphenol
CID 117277547
6-[1-(aminomethyl)cyclohexyl]-2-methoxy-3-(trifluoromethyl)phenol
CID 117488343
3-[5-chloro-2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463990
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
(E)-3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333672

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol?
The IUPAC name of 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol (CID 117369568) is 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol.
What is the SMILES notation for 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol?
The canonical SMILES for 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol is COc1c(C(F)(F)F)ccc(/C=C/CN)c1O.
What is the InChIKey of 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol?
The InChIKey is HIJFXLXXPWRWKE-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-10-8(11(12,13)14)5-4-7(9(10)16)3-2-6-15/h2-5,16H,6,15H2,1H3/b3-2+.
What are the key properties of 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol?
6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol has a molecular weight of 247.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117369568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).