3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine

C9H17BrF3NS — CID 116618153

IUPAC3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCC(C)N(CCCBr)CCSC(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-8(2)14(5-3-4-10)6-7-15-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyMPHYDVUUEDMGJG-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.73
Rot. Bonds7

About 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine

3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (PubChem CID 116618153) has the molecular formula C9H17BrF3NS and a molecular weight of 308.21 g/mol. Its IUPAC name is 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
PubChem CID116618153
Molecular FormulaC9H17BrF3NS
Molecular Weight308.21 g/mol
Exact Mass307.02
IUPAC Name3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCC(C)N(CCCBr)CCSC(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-8(2)14(5-3-4-10)6-7-15-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyMPHYDVUUEDMGJG-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
CID 115518451
5-bromo-N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 107204906
3-bromo-N-(2-cyclopropylethyl)-N-propan-2-ylpropan-1-amine
CID 80690824
4-chloro-1-(trifluoromethylsulfanyl)pentane
CID 116617359
3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine
CID 106731187
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618150
N-(2-bromoethyl)-3,3,3-trifluoro-N-propan-2-ylpropan-1-amine
CID 80667760
3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine
CID 80680289
N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 116618087
N'-propan-2-yl-N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513345
N-butyl-N-propan-2-ylbutan-1-amine;ethane
CID 143004745
6-(trifluoromethylsulfanyl)hexan-2-amine
CID 116627201

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (CID 116618153) is 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is CC(C)N(CCCBr)CCSC(F)(F)F.
What is the InChIKey of 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is MPHYDVUUEDMGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NS/c1-8(2)14(5-3-4-10)6-7-15-9(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 308.21 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 116618153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).