N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine

C13H19F3N2S — CID 16786678

IUPACN-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
SMILESCC(C)N(C)C(CN)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2S/c1-9(2)18(3)12(8-17)10-4-6-11(7-5-10)19-13(14,15)16/h4-7,9,12H,8,17H2,1-3H3
InChIKeyHHXBFJWEIFZPJH-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.64
Rot. Bonds5

About N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine

N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine (PubChem CID 16786678) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
PubChem CID16786678
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC NameN-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
SMILESCC(C)N(C)C(CN)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2S/c1-9(2)18(3)12(8-17)10-4-6-11(7-5-10)19-13(14,15)16/h4-7,9,12H,8,17H2,1-3H3
InChIKeyHHXBFJWEIFZPJH-UHFFFAOYSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
CID 43295528
N-methyl-1-(4-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 16786109
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
N-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
CID 55030218
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
N-methyl-N-propan-2-yl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 62495292
N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104598
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 115985746
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine (CID 16786678) is N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine is CC(C)N(C)C(CN)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The InChIKey is HHXBFJWEIFZPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-9(2)18(3)12(8-17)10-4-6-11(7-5-10)19-13(14,15)16/h4-7,9,12H,8,17H2,1-3H3.
What are the key properties of N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine has a molecular weight of 292.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 16786678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).