5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline

C13H7BrClF4NS — CID 14459223

IUPAC5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline
SMILESNc1cc(Br)c(Sc2ccc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C13H7BrClF4NS/c14-7-4-10(20)9(16)5-12(7)21-11-2-1-6(3-8(11)15)13(17,18)19/h1-5H,20H2
InChIKeyAMCIJTVRFNBNOV-UHFFFAOYSA-N
MW400.62 g/mol
LogP5.99
Rot. Bonds2

About 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline

5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline (PubChem CID 14459223) has the molecular formula C13H7BrClF4NS and a molecular weight of 400.62 g/mol. Its IUPAC name is 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline
PubChem CID14459223
Molecular FormulaC13H7BrClF4NS
Molecular Weight400.62 g/mol
Exact Mass398.91
IUPAC Name5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline
SMILESNc1cc(Br)c(Sc2ccc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C13H7BrClF4NS/c14-7-4-10(20)9(16)5-12(7)21-11-2-1-6(3-8(11)15)13(17,18)19/h1-5H,20H2
InChIKeyAMCIJTVRFNBNOV-UHFFFAOYSA-N
XLogP5.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline?
The IUPAC name of 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline (CID 14459223) is 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline.
What is the SMILES notation for 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline?
The canonical SMILES for 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline is Nc1cc(Br)c(Sc2ccc(C(F)(F)F)cc2Cl)cc1F.
What is the InChIKey of 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline?
The InChIKey is AMCIJTVRFNBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF4NS/c14-7-4-10(20)9(16)5-12(7)21-11-2-1-6(3-8(11)15)13(17,18)19/h1-5H,20H2.
What are the key properties of 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline?
5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline has a molecular weight of 400.62 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline is sourced from PubChem (CID 14459223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).