4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine

C13H24F3NS — CID 114187445

IUPAC4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESCC(C)C1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NS/c1-10(2)11-4-3-5-12(7-6-11)17-8-9-18-13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyVZTYBSQRVOFHAT-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.43
Rot. Bonds5

About 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine

4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (PubChem CID 114187445) has the molecular formula C13H24F3NS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
PubChem CID114187445
Molecular FormulaC13H24F3NS
Molecular Weight283.40 g/mol
Exact Mass283.16
IUPAC Name4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESCC(C)C1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NS/c1-10(2)11-4-3-5-12(7-6-11)17-8-9-18-13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyVZTYBSQRVOFHAT-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (CID 114187445) is 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is CC(C)C1CCCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The InChIKey is VZTYBSQRVOFHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NS/c1-10(2)11-4-3-5-12(7-6-11)17-8-9-18-13(14,15)16/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine has a molecular weight of 283.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 114187445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).