2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine

C10H17ClF3NS — CID 116618176

IUPAC2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESFC(F)(F)SCCNC1CCCCCC1Cl
InChIInChI=1S/C10H17ClF3NS/c11-8-4-2-1-3-5-9(8)15-6-7-16-10(12,13)14/h8-9,15H,1-7H2
InChIKeyRNHSFPIGRJCITB-UHFFFAOYSA-N
MW275.77 g/mol
LogP3.77
Rot. Bonds4

About 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine

2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (PubChem CID 116618176) has the molecular formula C10H17ClF3NS and a molecular weight of 275.77 g/mol. Its IUPAC name is 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
PubChem CID116618176
Molecular FormulaC10H17ClF3NS
Molecular Weight275.77 g/mol
Exact Mass275.07
IUPAC Name2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESFC(F)(F)SCCNC1CCCCCC1Cl
InChIInChI=1S/C10H17ClF3NS/c11-8-4-2-1-3-5-9(8)15-6-7-16-10(12,13)14/h8-9,15H,1-7H2
InChIKeyRNHSFPIGRJCITB-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The IUPAC name of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (CID 116618176) is 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The canonical SMILES for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is FC(F)(F)SCCNC1CCCCCC1Cl.
What is the InChIKey of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The InChIKey is RNHSFPIGRJCITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NS/c11-8-4-2-1-3-5-9(8)15-6-7-16-10(12,13)14/h8-9,15H,1-7H2.
What are the key properties of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine has a molecular weight of 275.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 116618176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).