1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C12H14F5NOS — CID 103778139

IUPAC1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H14F5NOS/c1-8(18-6-7-20-12(15,16)17)9-2-4-10(5-3-9)19-11(13)14/h2-5,8,11,18H,6-7H2,1H3
InChIKeyJTEDAAAZWDANPS-UHFFFAOYSA-N
MW315.31 g/mol
LogP4.19
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 103778139) has the molecular formula C12H14F5NOS and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID103778139
Molecular FormulaC12H14F5NOS
Molecular Weight315.31 g/mol
Exact Mass315.07
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H14F5NOS/c1-8(18-6-7-20-12(15,16)17)9-2-4-10(5-3-9)19-11(13)14/h2-5,8,11,18H,6-7H2,1H3
InChIKeyJTEDAAAZWDANPS-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.19
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-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427
N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
CID 104758071
N-[2-[1-[4-(difluoromethoxy)phenyl]ethylamino]ethyl]-2-methylpropanamide
CID 43103925
1-[4-(difluoromethoxy)phenyl]-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62998835
4,4,4-trifluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 81343833
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
(1R)-1-pyridin-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891295
4-[1-[[4-(difluoromethoxy)phenyl]methylamino]ethyl]phenol
CID 43205404
1-[4-(difluoromethoxy)phenyl]-N-(2-thiophen-2-ylethyl)ethanamine
CID 43201404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 103778139) is 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CC(NCCSC(F)(F)F)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is JTEDAAAZWDANPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NOS/c1-8(18-6-7-20-12(15,16)17)9-2-4-10(5-3-9)19-11(13)14/h2-5,8,11,18H,6-7H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 315.31 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 103778139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).