N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine

C11H12F5NS — CID 114187455

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)c1cccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C11H12F5NS/c12-10(13)9-3-1-2-8(6-9)7-17-4-5-18-11(14,15)16/h1-3,6,10,17H,4-5,7H2
InChIKeyAGWXLGMOLXKBIM-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.97
Rot. Bonds6

About N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 114187455) has the molecular formula C11H12F5NS and a molecular weight of 285.28 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID114187455
Molecular FormulaC11H12F5NS
Molecular Weight285.28 g/mol
Exact Mass285.06
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)c1cccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C11H12F5NS/c12-10(13)9-3-1-2-8(6-9)7-17-4-5-18-11(14,15)16/h1-3,6,10,17H,4-5,7H2
InChIKeyAGWXLGMOLXKBIM-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 75529958
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
CID 115526556
2-cyclopentyl-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 113328709
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]phenol
CID 114331434
3-[[3-(difluoromethyl)phenyl]methylamino]-1,1,1-trifluoropropan-2-ol
CID 114093162
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-[[3-(difluoromethyl)phenyl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106007636
N-[[3-(difluoromethyl)phenyl]methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 113328744
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 115525876
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-en-1-amine
CID 115525877
N-[[3-(difluoromethyl)phenyl]methyl]-2-(furan-2-yl)ethanamine
CID 113328695

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 114187455) is N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine is FC(F)c1cccc(CNCCSC(F)(F)F)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is AGWXLGMOLXKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NS/c12-10(13)9-3-1-2-8(6-9)7-17-4-5-18-11(14,15)16/h1-3,6,10,17H,4-5,7H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 285.28 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 114187455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).