N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine

C12H13F6NOS — CID 116615110

IUPACN-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
SMILESCNCc1ccc(OCCSC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F6NOS/c1-19-7-8-2-3-10(9(6-8)11(13,14)15)20-4-5-21-12(16,17)18/h2-3,6,19H,4-5,7H2,1H3
InChIKeyZHJODYFREVONES-UHFFFAOYSA-N
MW333.30 g/mol
LogP4.06
Rot. Bonds6

About N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine

N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine (PubChem CID 116615110) has the molecular formula C12H13F6NOS and a molecular weight of 333.30 g/mol. Its IUPAC name is N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
PubChem CID116615110
Molecular FormulaC12H13F6NOS
Molecular Weight333.30 g/mol
Exact Mass333.06
IUPAC NameN-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
SMILESCNCc1ccc(OCCSC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F6NOS/c1-19-7-8-2-3-10(9(6-8)11(13,14)15)20-4-5-21-12(16,17)18/h2-3,6,19H,4-5,7H2,1H3
InChIKeyZHJODYFREVONES-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 54.06
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

1-[4-(ethoxymethoxy)-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 65369124
N-methyl-1-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 55204337
3-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenoxy]methyl]pentan-3-ol
CID 114492086
1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine
CID 116615036
1-[4-(cyclopropylmethoxymethoxy)-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 106929309
N-[[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80700225
1-[4-cycloheptyloxy-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82925757
N-methyl-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
CID 63319579
N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 81107133
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
1-[3-methoxy-4-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 155970638
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine (CID 116615110) is N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine is CNCc1ccc(OCCSC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
The InChIKey is ZHJODYFREVONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NOS/c1-19-7-8-2-3-10(9(6-8)11(13,14)15)20-4-5-21-12(16,17)18/h2-3,6,19H,4-5,7H2,1H3.
What are the key properties of N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine has a molecular weight of 333.30 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 116615110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).