5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline

C12H11BrF3NS — CID 114187898

IUPAC5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline
SMILESC#CCSCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H11BrF3NS/c1-2-6-18-7-5-17-11-8-9(13)3-4-10(11)12(14,15)16/h1,3-4,8,17H,5-7H2
InChIKeySRDQNVOXHWHFJP-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.25
Rot. Bonds5

About 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline

5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline (PubChem CID 114187898) has the molecular formula C12H11BrF3NS and a molecular weight of 338.19 g/mol. Its IUPAC name is 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline
PubChem CID114187898
Molecular FormulaC12H11BrF3NS
Molecular Weight338.19 g/mol
Exact Mass336.97
IUPAC Name5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline
SMILESC#CCSCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H11BrF3NS/c1-2-6-18-7-5-17-11-8-9(13)3-4-10(11)12(14,15)16/h1,3-4,8,17H,5-7H2
InChIKeySRDQNVOXHWHFJP-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 114187889
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
5-bromo-N-(2-thiophen-3-ylethyl)-2-(trifluoromethyl)aniline
CID 107286088
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426090
5-bromo-N-(2-thiophen-2-ylethyl)-2-(trifluoromethyl)aniline
CID 107285876
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 113240049
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline (CID 114187898) is 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline is C#CCSCCNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline?
The InChIKey is SRDQNVOXHWHFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NS/c1-2-6-18-7-5-17-11-8-9(13)3-4-10(11)12(14,15)16/h1,3-4,8,17H,5-7H2.
What are the key properties of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline?
5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline has a molecular weight of 338.19 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 114187898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).