4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol

C13H11F3N2OS — CID 43377109

IUPAC4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol
SMILESNc1ccc(O)c(CSc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)9-1-4-12(18-6-9)20-7-8-5-10(17)2-3-11(8)19/h1-6,19H,7,17H2
InChIKeyPZCMRXBLFLMWLS-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.68
Rot. Bonds3

About 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol

4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol (PubChem CID 43377109) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol
PubChem CID43377109
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol
SMILESNc1ccc(O)c(CSc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)9-1-4-12(18-6-9)20-7-8-5-10(17)2-3-11(8)19/h1-6,19H,7,17H2
InChIKeyPZCMRXBLFLMWLS-UHFFFAOYSA-N
XLogP3.68
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol?
The IUPAC name of 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol (CID 43377109) is 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol.
What is the SMILES notation for 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol?
The canonical SMILES for 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol is Nc1ccc(O)c(CSc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol?
The InChIKey is PZCMRXBLFLMWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c14-13(15,16)9-1-4-12(18-6-9)20-7-8-5-10(17)2-3-11(8)19/h1-6,19H,7,17H2.
What are the key properties of 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol?
4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol has a molecular weight of 300.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenol is sourced from PubChem (CID 43377109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).