2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline

C10H11F4NOS — CID 91581358

IUPAC2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCOCCNc1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C10H11F4NOS/c1-16-5-4-15-9-3-2-7(6-8(9)11)17-10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyJXMRFVDKGYGVPM-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.50
Rot. Bonds5

About 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline

2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 91581358) has the molecular formula C10H11F4NOS and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID91581358
Molecular FormulaC10H11F4NOS
Molecular Weight269.26 g/mol
Exact Mass269.05
IUPAC Name2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCOCCNc1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C10H11F4NOS/c1-16-5-4-15-9-3-2-7(6-8(9)11)17-10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyJXMRFVDKGYGVPM-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.50
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

Ethanol, 2-((4-(phenylthio)phenyl)amino)-
CID 3039689
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
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2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline
CID 5205949
N-[(2S)-1-methoxybutan-2-yl]-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 99821901
N-(2-(Trifluoromethoxy)ethyl)aniline
CID 10798265
N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline
CID 43720527
N-propyl-4-(trifluoromethylsulfanyl)aniline
CID 43720549
{4-[(Trifluoromethyl)sulfanyl]anilino}acetic acid
CID 818207
3-[4-(Difluoromethylsulfanyl)anilino]propane-1,2-diol
CID 13038081
N-[2-fluoro-4-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]acetamide
CID 13579042
N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline
CID 20785813

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline (CID 91581358) is 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline is COCCNc1ccc(SC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is JXMRFVDKGYGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NOS/c1-16-5-4-15-9-3-2-7(6-8(9)11)17-10(12,13)14/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline?
2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 269.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 91581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).