2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol

C23H18F3N3OS — CID 142610111

IUPAC2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
SMILESOc1ccccc1NCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H18F3N3OS/c24-23(25,26)16-9-12-18(13-10-16)31-29-20-6-3-4-15-8-11-17(28-22(15)20)14-27-19-5-1-2-7-21(19)30/h1-13,27,29-30H,14H2
InChIKeyVCKBNRBCDIVFDQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP6.69
Rot. Bonds6

About 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol

2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol (PubChem CID 142610111) has the molecular formula C23H18F3N3OS and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol.

Molecular Properties

Compound Name2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
PubChem CID142610111
Molecular FormulaC23H18F3N3OS
Molecular Weight441.48 g/mol
Exact Mass441.11
IUPAC Name2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
SMILESOc1ccccc1NCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H18F3N3OS/c24-23(25,26)16-9-12-18(13-10-16)31-29-20-6-3-4-15-8-11-17(28-22(15)20)14-27-19-5-1-2-7-21(19)30/h1-13,27,29-30H,14H2
InChIKeyVCKBNRBCDIVFDQ-UHFFFAOYSA-N
XLogP6.69
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol?
The IUPAC name of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol (CID 142610111) is 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol.
What is the SMILES notation for 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol?
The canonical SMILES for 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol is Oc1ccccc1NCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol?
The InChIKey is VCKBNRBCDIVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3OS/c24-23(25,26)16-9-12-18(13-10-16)31-29-20-6-3-4-15-8-11-17(28-22(15)20)14-27-19-5-1-2-7-21(19)30/h1-13,27,29-30H,14H2.
What are the key properties of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol?
2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol has a molecular weight of 441.48 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol is sourced from PubChem (CID 142610111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).