4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline

C11H11ClFN3S — CID 43303722

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline
SMILESCn1c(Cl)cnc1CSc1ccc(N)cc1F
InChIInChI=1S/C11H11ClFN3S/c1-16-10(12)5-15-11(16)6-17-9-3-2-7(14)4-8(9)13/h2-5H,6,14H2,1H3
InChIKeyPOKBKQXSNHCBHD-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.09
Rot. Bonds3

About 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline

4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303722) has the molecular formula C11H11ClFN3S and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303722
Molecular FormulaC11H11ClFN3S
Molecular Weight271.75 g/mol
Exact Mass271.03
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline
SMILESCn1c(Cl)cnc1CSc1ccc(N)cc1F
InChIInChI=1S/C11H11ClFN3S/c1-16-10(12)5-15-11(16)6-17-9-3-2-7(14)4-8(9)13/h2-5H,6,14H2,1H3
InChIKeyPOKBKQXSNHCBHD-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline (CID 43303722) is 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline is Cn1c(Cl)cnc1CSc1ccc(N)cc1F.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is POKBKQXSNHCBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3S/c1-16-10(12)5-15-11(16)6-17-9-3-2-7(14)4-8(9)13/h2-5H,6,14H2,1H3.
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline?
4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 271.75 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).