N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

C11H22F3NS — CID 162538844

IUPACN-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCSC(F)(F)F
InChIInChI=1S/C11H22F3NS/c1-3-5-7-15(8-6-4-2)9-10-16-11(12,13)14/h3-10H2,1-2H3
InChIKeyHDJWVVBYDZYDFE-UHFFFAOYSA-N
MW257.36 g/mol
LogP4.14
Rot. Bonds9

About N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (PubChem CID 162538844) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
PubChem CID162538844
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC NameN-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCSC(F)(F)F
InChIInChI=1S/C11H22F3NS/c1-3-5-7-15(8-6-4-2)9-10-16-11(12,13)14/h3-10H2,1-2H3
InChIKeyHDJWVVBYDZYDFE-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (CID 162538844) is N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is CCCCN(CCCC)CCSC(F)(F)F.
What is the InChIKey of N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is HDJWVVBYDZYDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-3-5-7-15(8-6-4-2)9-10-16-11(12,13)14/h3-10H2,1-2H3.
What are the key properties of N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 162538844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).