2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile

C9H13F3N2S — CID 106429254

IUPAC2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1NCCSC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)15-5-4-14-8-3-1-2-7(8)6-13/h7-8,14H,1-5H2
InChIKeyVZIVMXPVQBSAQH-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.52
Rot. Bonds4

About 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile

2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile (PubChem CID 106429254) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile
PubChem CID106429254
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1NCCSC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)15-5-4-14-8-3-1-2-7(8)6-13/h7-8,14H,1-5H2
InChIKeyVZIVMXPVQBSAQH-UHFFFAOYSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile (CID 106429254) is 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile is N#CC1CCCC1NCCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile?
The InChIKey is VZIVMXPVQBSAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c10-9(11,12)15-5-4-14-8-3-1-2-7(8)6-13/h7-8,14H,1-5H2.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile?
2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile has a molecular weight of 238.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 106429254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).