N-(fluoromethylsulfanyl)-4-methylaniline

C8H10FNS — CID 89407313

IUPACN-(fluoromethylsulfanyl)-4-methylaniline
SMILESCc1ccc(NSCF)cc1
InChIInChI=1S/C8H10FNS/c1-7-2-4-8(5-3-7)10-11-6-9/h2-5,10H,6H2,1H3
InChIKeyUJPFEQXJQNYHAB-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.98
Rot. Bonds3

About N-(fluoromethylsulfanyl)-4-methylaniline

N-(fluoromethylsulfanyl)-4-methylaniline (PubChem CID 89407313) has the molecular formula C8H10FNS and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(fluoromethylsulfanyl)-4-methylaniline.

Molecular Properties

Compound NameN-(fluoromethylsulfanyl)-4-methylaniline
PubChem CID89407313
Molecular FormulaC8H10FNS
Molecular Weight171.24 g/mol
Exact Mass171.05
IUPAC NameN-(fluoromethylsulfanyl)-4-methylaniline
SMILESCc1ccc(NSCF)cc1
InChIInChI=1S/C8H10FNS/c1-7-2-4-8(5-3-7)10-11-6-9/h2-5,10H,6H2,1H3
InChIKeyUJPFEQXJQNYHAB-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(fluoromethylsulfanyl)-4-methylaniline?
The IUPAC name of N-(fluoromethylsulfanyl)-4-methylaniline (CID 89407313) is N-(fluoromethylsulfanyl)-4-methylaniline.
What is the SMILES notation for N-(fluoromethylsulfanyl)-4-methylaniline?
The canonical SMILES for N-(fluoromethylsulfanyl)-4-methylaniline is Cc1ccc(NSCF)cc1.
What is the InChIKey of N-(fluoromethylsulfanyl)-4-methylaniline?
The InChIKey is UJPFEQXJQNYHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNS/c1-7-2-4-8(5-3-7)10-11-6-9/h2-5,10H,6H2,1H3.
What are the key properties of N-(fluoromethylsulfanyl)-4-methylaniline?
N-(fluoromethylsulfanyl)-4-methylaniline has a molecular weight of 171.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(fluoromethylsulfanyl)-4-methylaniline is sourced from PubChem (CID 89407313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).