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

C8H15BrF3NS — CID 116618150

IUPACN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCCCN(CCBr)CCSC(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-2-4-13(5-3-9)6-7-14-8(10,11)12/h2-7H2,1H3
InChIKeyQJGHWFVVENZGMT-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.35
Rot. Bonds7

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

N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (PubChem CID 116618150) has the molecular formula C8H15BrF3NS and a molecular weight of 294.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
PubChem CID116618150
Molecular FormulaC8H15BrF3NS
Molecular Weight294.18 g/mol
Exact Mass293.01
IUPAC NameN-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCCCN(CCBr)CCSC(F)(F)F
InChIInChI=1S/C8H15BrF3NS/c1-2-4-13(5-3-9)6-7-14-8(10,11)12/h2-7H2,1H3
InChIKeyQJGHWFVVENZGMT-UHFFFAOYSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.35
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-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618077
2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetic acid
CID 116616761
ethyl 2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetate
CID 116617418
N'-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]ethane-1,2-diamine
CID 103102755
N-(2-bromoethyl)-N-propylbutan-1-amine
CID 80672792
5-bromo-N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 107204906
3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618153
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 107488447
N-(2-bromoethyl)-N-propyloctan-1-amine
CID 80680476
Tripropylamineborane
CID 21315686
N,N-dipropylpropan-1-amine;pentahydrochloride
CID 172789957
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (CID 116618150) is N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is CCCN(CCBr)CCSC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is QJGHWFVVENZGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NS/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-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 294.18 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 116618150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).