2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline

C16H12ClFN2S — CID 79130214

IUPAC2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(F)c3cccnc23)cc1Cl
InChIInChI=1S/C16H12ClFN2S/c17-13-8-11(4-6-15(13)19)21-9-10-3-5-14(18)12-2-1-7-20-16(10)12/h1-8H,9,19H2
InChIKeyBMWJKXJGRMOYRM-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.90
Rot. Bonds3

About 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline

2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline (PubChem CID 79130214) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline
PubChem CID79130214
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(F)c3cccnc23)cc1Cl
InChIInChI=1S/C16H12ClFN2S/c17-13-8-11(4-6-15(13)19)21-9-10-3-5-14(18)12-2-1-7-20-16(10)12/h1-8H,9,19H2
InChIKeyBMWJKXJGRMOYRM-UHFFFAOYSA-N
XLogP4.90
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline (CID 79130214) is 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline is Nc1ccc(SCc2ccc(F)c3cccnc23)cc1Cl.
What is the InChIKey of 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline?
The InChIKey is BMWJKXJGRMOYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-13-8-11(4-6-15(13)19)21-9-10-3-5-14(18)12-2-1-7-20-16(10)12/h1-8H,9,19H2.
What are the key properties of 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline?
2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline has a molecular weight of 318.80 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79130214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).