4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol

C14H15FN2OS — CID 142488315

IUPAC4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol
SMILESCNCc1cc(O)ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C14H15FN2OS/c1-17-8-9-6-11(18)3-5-13(9)19-14-4-2-10(15)7-12(14)16/h2-7,17-18H,8,16H2,1H3
InChIKeyUQFWHTUGZWLBSJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.98
Rot. Bonds4

About 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol

4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol (PubChem CID 142488315) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol
PubChem CID142488315
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol
SMILESCNCc1cc(O)ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C14H15FN2OS/c1-17-8-9-6-11(18)3-5-13(9)19-14-4-2-10(15)7-12(14)16/h2-7,17-18H,8,16H2,1H3
InChIKeyUQFWHTUGZWLBSJ-UHFFFAOYSA-N
XLogP2.98
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol?
The IUPAC name of 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol (CID 142488315) is 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol.
What is the SMILES notation for 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol?
The canonical SMILES for 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol is CNCc1cc(O)ccc1Sc1ccc(F)cc1N.
What is the InChIKey of 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol?
The InChIKey is UQFWHTUGZWLBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-17-8-9-6-11(18)3-5-13(9)19-14-4-2-10(15)7-12(14)16/h2-7,17-18H,8,16H2,1H3.
What are the key properties of 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol?
4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol has a molecular weight of 278.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluorophenyl)sulfanyl-3-(methylaminomethyl)phenol is sourced from PubChem (CID 142488315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).