4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol

C12H16F3NOS — CID 106427128

IUPAC4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
SMILESCCC(NCCSC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C12H16F3NOS/c1-2-11(9-3-5-10(17)6-4-9)16-7-8-18-12(13,14)15/h3-6,11,16-17H,2,7-8H2,1H3
InChIKeyNWVOXPWUIIHSKQ-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.69
Rot. Bonds6

About 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol

4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol (PubChem CID 106427128) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
PubChem CID106427128
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
SMILESCCC(NCCSC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C12H16F3NOS/c1-2-11(9-3-5-10(17)6-4-9)16-7-8-18-12(13,14)15/h3-6,11,16-17H,2,7-8H2,1H3
InChIKeyNWVOXPWUIIHSKQ-UHFFFAOYSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 103778096
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol
CID 106309497
3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106427012
2-[1-(4-hydroxyphenyl)propylamino]ethylurea
CID 83110517
4-[1-(3-phenylbutylamino)propyl]phenol
CID 62988194
4-[1-(2,2-dimethylhydrazinyl)propyl]phenol
CID 83005849
4-[1-(2,2-dimethoxyethylamino)propyl]phenol
CID 54921747
4-[1-[2-(dimethylamino)propylamino]propyl]phenol
CID 54913241
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
N-[1-(4-chlorophenyl)propyl]-3,3,3-trifluoropropan-1-amine
CID 55175519
4-[1-[(4-ethylphenyl)methylamino]propyl]phenol
CID 106899400

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol?
The IUPAC name of 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol (CID 106427128) is 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol.
What is the SMILES notation for 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol?
The canonical SMILES for 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol is CCC(NCCSC(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol?
The InChIKey is NWVOXPWUIIHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-2-11(9-3-5-10(17)6-4-9)16-7-8-18-12(13,14)15/h3-6,11,16-17H,2,7-8H2,1H3.
What are the key properties of 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol?
4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol has a molecular weight of 279.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol is sourced from PubChem (CID 106427128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).