N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine

C9H17BrF3NS — CID 112663718

IUPACN-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)CC(Br)C(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-4-7(6-15-3)14(2)5-8(10)9(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyCAUFXWULDGEDTO-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.39
Rot. Bonds6

About N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine

N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 112663718) has the molecular formula C9H17BrF3NS and a molecular weight of 308.21 g/mol. Its IUPAC name is N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID112663718
Molecular FormulaC9H17BrF3NS
Molecular Weight308.21 g/mol
Exact Mass307.02
IUPAC NameN-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)CC(Br)C(F)(F)F
InChIInChI=1S/C9H17BrF3NS/c1-4-7(6-15-3)14(2)5-8(10)9(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyCAUFXWULDGEDTO-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.39
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-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine
CID 64758739
4-(2-Bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine
CID 64759358
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-N,N-diethylethanamine
CID 65672166
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethylsulfanylpropan-1-amine
CID 107487408
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methylsulfanylpropan-1-amine
CID 107487436
N-(2-bromoethyl)-3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488227
N-(2-bromoethyl)-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488251
2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine
CID 112663686
2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine
CID 112663750
4-(2-Bromo-3,3,3-trifluoropropyl)-2,3-dimethylthiomorpholine
CID 116397521
N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 116419886
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 116618133

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine (CID 112663718) is N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)CC(Br)C(F)(F)F.
What is the InChIKey of N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is CAUFXWULDGEDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NS/c1-4-7(6-15-3)14(2)5-8(10)9(11,12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine?
N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 308.21 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 112663718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).