2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol

C12H13ClF3NO — CID 117448623

IUPAC2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol
SMILESNC1(c2cc(C(F)(F)F)cc(Cl)c2O)CCCC1
InChIInChI=1S/C12H13ClF3NO/c13-9-6-7(12(14,15)16)5-8(10(9)18)11(17)3-1-2-4-11/h5-6,18H,1-4,17H2
InChIKeyRGGVUGDRNLWJHU-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.79
Rot. Bonds1

About 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol

2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol (PubChem CID 117448623) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol
PubChem CID117448623
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol
SMILESNC1(c2cc(C(F)(F)F)cc(Cl)c2O)CCCC1
InChIInChI=1S/C12H13ClF3NO/c13-9-6-7(12(14,15)16)5-8(10(9)18)11(17)3-1-2-4-11/h5-6,18H,1-4,17H2
InChIKeyRGGVUGDRNLWJHU-UHFFFAOYSA-N
XLogP3.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol?
The IUPAC name of 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol (CID 117448623) is 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol is NC1(c2cc(C(F)(F)F)cc(Cl)c2O)CCCC1.
What is the InChIKey of 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol?
The InChIKey is RGGVUGDRNLWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c13-9-6-7(12(14,15)16)5-8(10(9)18)11(17)3-1-2-4-11/h5-6,18H,1-4,17H2.
What are the key properties of 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol?
2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol has a molecular weight of 279.69 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol is sourced from PubChem (CID 117448623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).