N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine

C8H13BrF3NS — CID 64758739

IUPACN-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine
SMILESCN(CC(Br)C(F)(F)F)C1CCSC1
InChIInChI=1S/C8H13BrF3NS/c1-13(6-2-3-14-5-6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyOYXDYMWUNVJOFA-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.75
Rot. Bonds3

About N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine

N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine (PubChem CID 64758739) has the molecular formula C8H13BrF3NS and a molecular weight of 292.16 g/mol. Its IUPAC name is N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine
PubChem CID64758739
Molecular FormulaC8H13BrF3NS
Molecular Weight292.16 g/mol
Exact Mass290.99
IUPAC NameN-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine
SMILESCN(CC(Br)C(F)(F)F)C1CCSC1
InChIInChI=1S/C8H13BrF3NS/c1-13(6-2-3-14-5-6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyOYXDYMWUNVJOFA-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine?
The IUPAC name of N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine (CID 64758739) is N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine.
What is the SMILES notation for N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine?
The canonical SMILES for N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine is CN(CC(Br)C(F)(F)F)C1CCSC1.
What is the InChIKey of N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine?
The InChIKey is OYXDYMWUNVJOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NS/c1-13(6-2-3-14-5-6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine?
N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine has a molecular weight of 292.16 g/mol, XLogP of 2.75, 3 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-methylthiolan-3-amine is sourced from PubChem (CID 64758739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).