N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine

C9H16F3NS — CID 104581858

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCCSC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-3-4-5-8(2)13-6-7-14-9(10,11)12/h3,8,13H,1,4-7H2,2H3
InChIKeyRQLBMAQOUYZEMF-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine

N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine (PubChem CID 104581858) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
PubChem CID104581858
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCCSC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-3-4-5-8(2)13-6-7-14-9(10,11)12/h3,8,13H,1,4-7H2,2H3
InChIKeyRQLBMAQOUYZEMF-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641024
1,1-difluoro-N-propylhex-5-en-2-amine
CID 103516690
N-(4,4,4-trifluorobutyl)hex-5-en-2-amine
CID 104582860
N-(3,3,3-trifluoropropyl)hex-5-en-2-amine
CID 104582934
N-(4,4,4-trifluorobutan-2-yl)hex-5-en-2-amine
CID 104860334
6,6,6-trifluoro-N-(2-prop-2-enylsulfanylethyl)hexan-2-amine
CID 104925082
1,1,1-trifluoro-N-propylhex-5-en-2-amine
CID 104987594
N-[2-(trifluoromethylsulfanyl)ethyl]hept-6-en-1-amine
CID 106429121
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-1-amine
CID 106429395
N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine
CID 116615629
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine
CID 116615774
N-[2-(trifluoromethylsulfanyl)ethyl]cyclopent-3-en-1-amine
CID 116615780

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine (CID 104581858) is N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine is C=CCCC(C)NCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine?
The InChIKey is RQLBMAQOUYZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-3-4-5-8(2)13-6-7-14-9(10,11)12/h3,8,13H,1,4-7H2,2H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine has a molecular weight of 227.29 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine is sourced from PubChem (CID 104581858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).