4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol

C11H12F3NO2 — CID 117369621

IUPAC4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC1(c2cc(O)c(O)cc2C(F)(F)F)CCC1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)7-5-9(17)8(16)4-6(7)10(15)2-1-3-10/h4-5,16-17H,1-3,15H2
InChIKeyATCRHKJODVQDNM-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.45
Rot. Bonds1

About 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol

4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117369621) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID117369621
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC1(c2cc(O)c(O)cc2C(F)(F)F)CCC1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)7-5-9(17)8(16)4-6(7)10(15)2-1-3-10/h4-5,16-17H,1-3,15H2
InChIKeyATCRHKJODVQDNM-UHFFFAOYSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117406727
4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
CID 117406720
2-(1-aminocyclobutyl)-4-(trifluoromethyl)phenol
CID 117333734
1-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 117488350
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
5-(1-aminocyclobutyl)-2-tert-butyl-4-methoxyphenol
CID 117377061
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol
CID 117494660
2-(1-aminocyclobutyl)-4-(2,2-dimethylpropyl)phenol
CID 117339277
2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol
CID 117448623
1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
5-(1-aminocyclopentyl)-2-fluoro-4-methylphenol
CID 84780716

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol (CID 117369621) is 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol is NC1(c2cc(O)c(O)cc2C(F)(F)F)CCC1.
What is the InChIKey of 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is ATCRHKJODVQDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)7-5-9(17)8(16)4-6(7)10(15)2-1-3-10/h4-5,16-17H,1-3,15H2.
What are the key properties of 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol?
4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 247.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117369621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).