2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine

C8H15BrF3NS — CID 112663750

IUPAC2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine
SMILESCSCC(C)N(C)CC(Br)C(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-6(5-14-3)13(2)4-7(9)8(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyHUBOCCFUKYDJPN-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.00
Rot. Bonds5

About 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine

2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine (PubChem CID 112663750) has the molecular formula C8H15BrF3NS and a molecular weight of 294.18 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine
PubChem CID112663750
Molecular FormulaC8H15BrF3NS
Molecular Weight294.18 g/mol
Exact Mass293.01
IUPAC Name2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine
SMILESCSCC(C)N(C)CC(Br)C(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-6(5-14-3)13(2)4-7(9)8(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyHUBOCCFUKYDJPN-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.00
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
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-N,N-dimethylethanamine
CID 80355006
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutanamine
CID 102860965
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
N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine
CID 112663718
4-(2-Bromo-3,3,3-trifluoropropyl)-2,3-dimethylthiomorpholine
CID 116397521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine?
The IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine (CID 112663750) is 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine.
What is the SMILES notation for 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine?
The canonical SMILES for 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine is CSCC(C)N(C)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine?
The InChIKey is HUBOCCFUKYDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NS/c1-6(5-14-3)13(2)4-7(9)8(10,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine?
2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine has a molecular weight of 294.18 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine is sourced from PubChem (CID 112663750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).