N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine

C8H15ClF3NS — CID 116618077

IUPACN-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCCCN(CCCl)CCSC(F)(F)F
InChIInChI=1S/C8H15ClF3NS/c1-2-4-13(5-3-9)6-7-14-8(10,11)12/h2-7H2,1H3
InChIKeyJVCDOYYNXZLHPA-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.19
Rot. Bonds7

About N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine

N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (PubChem CID 116618077) has the molecular formula C8H15ClF3NS and a molecular weight of 249.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
PubChem CID116618077
Molecular FormulaC8H15ClF3NS
Molecular Weight249.73 g/mol
Exact Mass249.06
IUPAC NameN-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCCCN(CCCl)CCSC(F)(F)F
InChIInChI=1S/C8H15ClF3NS/c1-2-4-13(5-3-9)6-7-14-8(10,11)12/h2-7H2,1H3
InChIKeyJVCDOYYNXZLHPA-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618150
N-(2-chloroethyl)-2,2-difluoro-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 107488038
2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetic acid
CID 116616761
N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 116618087
ethyl 2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetate
CID 116617418
N'-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]ethane-1,2-diamine
CID 103102755
2-[2-chloroethyl(propyl)amino]ethanol
CID 61425253
N-(2-chloroethyl)-N-propyloctan-1-amine
CID 63387003
5-chloro-N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 107205079
3-chloro-N,N-dipropylpropan-1-amine;hydrochloride
CID 19031570
N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518358
N-ethyl-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 106615318

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (CID 116618077) is N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is CCCN(CCCl)CCSC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is JVCDOYYNXZLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3NS/c1-2-4-13(5-3-9)6-7-14-8(10,11)12/h2-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 249.73 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 116618077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).