N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C10H21F3N2S — CID 112660987

IUPACN'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)CCNCC(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-4-9(7-16-3)15(2)6-5-14-8-10(11,12)13/h9,14H,4-8H2,1-3H3
InChIKeyWTHHLPOZJMFVKV-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.21
Rot. Bonds8

About N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 112660987) has the molecular formula C10H21F3N2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID112660987
Molecular FormulaC10H21F3N2S
Molecular Weight258.35 g/mol
Exact Mass258.14
IUPAC NameN'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)CCNCC(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-4-9(7-16-3)15(2)6-5-14-8-10(11,12)13/h9,14H,4-8H2,1-3H3
InChIKeyWTHHLPOZJMFVKV-UHFFFAOYSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[1-(methylsulfanylmethyl)propyl]ethane-1,2-diamine
CID 16727461
(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine
CID 149317784
1-[Propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol
CID 170259011
3,3,3-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)propane-1,2-diamine
CID 43752712
4-Methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
CID 60810555
3,3,3-Trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 61418523
4,4,4-Trifluoro-3-(1,4-thiazepan-4-yl)butan-2-amine
CID 61647812
1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)butane-2,3-diamine
CID 61647856
1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)pentane-2,3-diamine
CID 61647857
1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
4,4,4-Trifluoro-3-thiomorpholin-4-ylbutan-2-amine
CID 61647909
2,2,2-trifluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]ethanamine
CID 62556552

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 112660987) is N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCC(CSC)N(C)CCNCC(F)(F)F.
What is the InChIKey of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is WTHHLPOZJMFVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N2S/c1-4-9(7-16-3)15(2)6-5-14-8-10(11,12)13/h9,14H,4-8H2,1-3H3.
What are the key properties of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 258.35 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(1-methylsulfanylbutan-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 112660987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).