4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane

C8H13BrF3NS — CID 64759143

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane
SMILESFC(F)(F)C(Br)CN1CCCSCC1
InChIInChI=1S/C8H13BrF3NS/c9-7(8(10,11)12)6-13-2-1-4-14-5-3-13/h7H,1-6H2
InChIKeyXDKSKKRTAGICNY-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.75
Rot. Bonds2

About 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane

4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane (PubChem CID 64759143) has the molecular formula C8H13BrF3NS and a molecular weight of 292.16 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane
PubChem CID64759143
Molecular FormulaC8H13BrF3NS
Molecular Weight292.16 g/mol
Exact Mass290.99
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane
SMILESFC(F)(F)C(Br)CN1CCCSCC1
InChIInChI=1S/C8H13BrF3NS/c9-7(8(10,11)12)6-13-2-1-4-14-5-3-13/h7H,1-6H2
InChIKeyXDKSKKRTAGICNY-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane (CID 64759143) is 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane is FC(F)(F)C(Br)CN1CCCSCC1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane?
The InChIKey is XDKSKKRTAGICNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NS/c9-7(8(10,11)12)6-13-2-1-4-14-5-3-13/h7H,1-6H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane?
4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane has a molecular weight of 292.16 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazepane is sourced from PubChem (CID 64759143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).