N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine

C13H19F2NOS — CID 115663811

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H19F2NOS/c1-9(8-18-3)16-10(2)11-4-6-12(7-5-11)17-13(14)15/h4-7,9-10,13,16H,8H2,1-3H3
InChIKeyWSNAAJQFKPBHBR-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.69
Rot. Bonds7

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine (PubChem CID 115663811) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
PubChem CID115663811
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H19F2NOS/c1-9(8-18-3)16-10(2)11-4-6-12(7-5-11)17-13(14)15/h4-7,9-10,13,16H,8H2,1-3H3
InChIKeyWSNAAJQFKPBHBR-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115721752
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725535
1-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-2-amine
CID 113261798
N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721846
N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115663810
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile
CID 62646051
(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 89207629
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-4,4-dimethylpentan-1-ol
CID 104925982
N-[1-(4-ethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115722060
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43103644
(2R)-N-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]butan-2-amine
CID 100558254
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine (CID 115663811) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine is CSCC(C)NC(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine?
The InChIKey is WSNAAJQFKPBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(8-18-3)16-10(2)11-4-6-12(7-5-11)17-13(14)15/h4-7,9-10,13,16H,8H2,1-3H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine has a molecular weight of 275.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine is sourced from PubChem (CID 115663811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).