N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine

C11H22F3NS — CID 116627237

IUPACN-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine
SMILESCCNC(CCCCSC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3NS/c1-4-15-10(9(2)3)7-5-6-8-16-11(12,13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyQBHUTFKIRADXPW-UHFFFAOYSA-N
MW257.36 g/mol
LogP4.04
Rot. Bonds8

About N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine

N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine (PubChem CID 116627237) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine
PubChem CID116627237
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC NameN-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine
SMILESCCNC(CCCCSC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3NS/c1-4-15-10(9(2)3)7-5-6-8-16-11(12,13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyQBHUTFKIRADXPW-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.04
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 N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The IUPAC name of N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine (CID 116627237) is N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine.
What is the SMILES notation for N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The canonical SMILES for N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine is CCNC(CCCCSC(F)(F)F)C(C)C.
What is the InChIKey of N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The InChIKey is QBHUTFKIRADXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-4-15-10(9(2)3)7-5-6-8-16-11(12,13)14/h9-10,15H,4-8H2,1-3H3.
What are the key properties of N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine has a molecular weight of 257.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine is sourced from PubChem (CID 116627237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).