2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol

C11H12F3NO2 — CID 117369613

IUPAC2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol
SMILESNCC1(c2cc(O)cc(C(F)(F)F)c2O)CC1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)8-4-6(16)3-7(9(8)17)10(5-15)1-2-10/h3-4,16-17H,1-2,5,15H2
InChIKeyQRQXGHXIVCXWAB-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.11
Rot. Bonds2

About 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol

2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol (PubChem CID 117369613) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol
PubChem CID117369613
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol
SMILESNCC1(c2cc(O)cc(C(F)(F)F)c2O)CC1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)8-4-6(16)3-7(9(8)17)10(5-15)1-2-10/h3-4,16-17H,1-2,5,15H2
InChIKeyQRQXGHXIVCXWAB-UHFFFAOYSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(aminomethyl)cyclobutyl]-6-(trifluoromethyl)benzene-1,4-diol
CID 117406723
2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol
CID 117448625
4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
CID 117406720
6-[1-(aminomethyl)cyclopropyl]-2,3,4-trifluorophenol
CID 84785078
4-[1-(aminomethyl)cyclopropyl]-2-(trifluoromethyl)phenol
CID 117333712
3-[1-(aminomethyl)cyclopentyl]-4-fluoro-5-methylphenol
CID 117320311
2-[1-(aminomethyl)cyclopentyl]-6-tert-butyl-4-chlorophenol
CID 117452788
2-[1-(aminomethyl)cyclobutyl]-6-tert-butyl-4-chlorophenol
CID 117423583
6-[1-(aminomethyl)cyclohexyl]-2-methoxy-3-(trifluoromethyl)phenol
CID 117488343
[1-[2-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]cyclopropyl]methanamine
CID 117421894
6-[1-(aminomethyl)cyclopropyl]-2,4-difluoro-3-methoxyphenol
CID 84792634
2-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,4-diol
CID 84675777

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol?
The IUPAC name of 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol (CID 117369613) is 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol.
What is the SMILES notation for 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol?
The canonical SMILES for 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol is NCC1(c2cc(O)cc(C(F)(F)F)c2O)CC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol?
The InChIKey is QRQXGHXIVCXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-6(16)3-7(9(8)17)10(5-15)1-2-10/h3-4,16-17H,1-2,5,15H2.
What are the key properties of 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol?
2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol has a molecular weight of 247.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol is sourced from PubChem (CID 117369613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).