3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline

C10H11BrF3NS — CID 175410744

IUPAC3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline
SMILESCCCSc1c(Br)cc(N)cc1C(F)(F)F
InChIInChI=1S/C10H11BrF3NS/c1-2-3-16-9-7(10(12,13)14)4-6(15)5-8(9)11/h4-5H,2-3,15H2,1H3
InChIKeyQIQVGJVTCCOAEI-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.55
Rot. Bonds3

About 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline

3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 175410744) has the molecular formula C10H11BrF3NS and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID175410744
Molecular FormulaC10H11BrF3NS
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC Name3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline
SMILESCCCSc1c(Br)cc(N)cc1C(F)(F)F
InChIInChI=1S/C10H11BrF3NS/c1-2-3-16-9-7(10(12,13)14)4-6(15)5-8(9)11/h4-5H,2-3,15H2,1H3
InChIKeyQIQVGJVTCCOAEI-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.55
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 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline (CID 175410744) is 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline is CCCSc1c(Br)cc(N)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is QIQVGJVTCCOAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NS/c1-2-3-16-9-7(10(12,13)14)4-6(15)5-8(9)11/h4-5H,2-3,15H2,1H3.
What are the key properties of 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline?
3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 314.17 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 175410744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).