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

C10H16F3NO2S — CID 71159456

IUPAC4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1=CCCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)9-4-3-6-14(7-5-9)17(15,16)10(11,12)13/h4,8H,3,5-7H2,1-2H3
InChIKeyHYBSNZWDSFCFID-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.51
Rot. Bonds2

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

4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine (PubChem CID 71159456) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine
PubChem CID71159456
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1=CCCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)9-4-3-6-14(7-5-9)17(15,16)10(11,12)13/h4,8H,3,5-7H2,1-2H3
InChIKeyHYBSNZWDSFCFID-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 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine (CID 71159456) is 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine is CC(C)C1=CCCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine?
The InChIKey is HYBSNZWDSFCFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-8(2)9-4-3-6-14(7-5-9)17(15,16)10(11,12)13/h4,8H,3,5-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine?
4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-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 4-propan-2-yl-1-(trifluoromethylsulfonyl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 71159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).