6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine

C10H16F3NO2S — CID 70805484

IUPAC6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine
SMILESCC(C)C1=CCCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)9-5-3-4-6-14(7-9)17(15,16)10(11,12)13/h5,8H,3-4,6-7H2,1-2H3
InChIKeyQRYHERRACWBAAS-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.51
Rot. Bonds2

About 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine

6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine (PubChem CID 70805484) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine
PubChem CID70805484
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine
SMILESCC(C)C1=CCCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)9-5-3-4-6-14(7-9)17(15,16)10(11,12)13/h5,8H,3-4,6-7H2,1-2H3
InChIKeyQRYHERRACWBAAS-UHFFFAOYSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine (CID 70805484) is 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine is CC(C)C1=CCCCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine?
The InChIKey is QRYHERRACWBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-8(2)9-5-3-4-6-14(7-9)17(15,16)10(11,12)13/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine?
6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine has a molecular weight of 271.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 70805484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).