N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine

C10H19ClF3NS — CID 116618087

IUPACN-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCSC(F)(F)F
InChIInChI=1S/C10H19ClF3NS/c1-3-9(4-2)15(6-5-11)7-8-16-10(12,13)14/h9H,3-8H2,1-2H3
InChIKeyADTMUHASWQREHV-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.97
Rot. Bonds8

About N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine

N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine (PubChem CID 116618087) has the molecular formula C10H19ClF3NS and a molecular weight of 277.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
PubChem CID116618087
Molecular FormulaC10H19ClF3NS
Molecular Weight277.78 g/mol
Exact Mass277.09
IUPAC NameN-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCSC(F)(F)F
InChIInChI=1S/C10H19ClF3NS/c1-3-9(4-2)15(6-5-11)7-8-16-10(12,13)14/h9H,3-8H2,1-2H3
InChIKeyADTMUHASWQREHV-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.97
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
N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine
CID 55184405
N-(2-chloroethyl)-2,2-difluoro-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 107488038
N-(2-chloroethyl)-N-(3-methoxypropyl)pentan-3-amine
CID 63387675
1-chloro-N,N-bis(2-chloroethyl)propan-1-amine;hydrochloride
CID 3031200
5-chloro-N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 107205079
3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
CID 116627937
N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine
CID 106457638
N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine
CID 106730934
3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618153
4-chloro-1-(trifluoromethylsulfanyl)pentane
CID 116617359
N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105408917

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine (CID 116618087) is N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine is CCC(CC)N(CCCl)CCSC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
The InChIKey is ADTMUHASWQREHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClF3NS/c1-3-9(4-2)15(6-5-11)7-8-16-10(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine has a molecular weight of 277.78 g/mol, XLogP of 3.97, 8 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]pentan-3-amine is sourced from PubChem (CID 116618087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).