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

C12H14F3NO2 — CID 117406727

IUPAC4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC1(c2cc(O)c(O)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-6-10(18)9(17)5-7(8)11(16)3-1-2-4-11/h5-6,17-18H,1-4,16H2
InChIKeyLVWPAZLMQGXWAQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.84
Rot. Bonds1

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

4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117406727) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID117406727
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC1(c2cc(O)c(O)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-6-10(18)9(17)5-7(8)11(16)3-1-2-4-11/h5-6,17-18H,1-4,16H2
InChIKeyLVWPAZLMQGXWAQ-UHFFFAOYSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol (CID 117406727) is 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol is NC1(c2cc(O)c(O)cc2C(F)(F)F)CCCC1.
What is the InChIKey of 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is LVWPAZLMQGXWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)8-6-10(18)9(17)5-7(8)11(16)3-1-2-4-11/h5-6,17-18H,1-4,16H2.
What are the key properties of 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 261.24 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117406727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).