N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C14H21F3N2OS — CID 115985746

IUPACN-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCSCC(C)N(C)C(CN)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H21F3N2OS/c1-10(9-21-3)19(2)13(8-18)11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13H,8-9,18H2,1-3H3
InChIKeyUOVAKWSYUCKCDO-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.27
Rot. Bonds7

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

N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 115985746) has the molecular formula C14H21F3N2OS and a molecular weight of 322.40 g/mol. Its IUPAC name is N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID115985746
Molecular FormulaC14H21F3N2OS
Molecular Weight322.40 g/mol
Exact Mass322.13
IUPAC NameN-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCSCC(C)N(C)C(CN)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H21F3N2OS/c1-10(9-21-3)19(2)13(8-18)11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13H,8-9,18H2,1-3H3
InChIKeyUOVAKWSYUCKCDO-UHFFFAOYSA-N
XLogP3.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 16791138
N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104598
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571844
N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104622
1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985634
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
2-methyl-3-methylsulfanyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 63981698
1-(4-ethoxyphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658133
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 115985746) is N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CSCC(C)N(C)C(CN)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is UOVAKWSYUCKCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2OS/c1-10(9-21-3)19(2)13(8-18)11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13H,8-9,18H2,1-3H3.
What are the key properties of N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 115985746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).