2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline

C10H11F4NOS — CID 91187588

IUPAC2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCOC(F)c1cc(SCC(F)(F)F)ccc1N
InChIInChI=1S/C10H11F4NOS/c1-16-9(11)7-4-6(2-3-8(7)15)17-5-10(12,13)14/h2-4,9H,5,15H2,1H3
InChIKeyDPXHYASEDLQXPE-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.54
Rot. Bonds4

About 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline

2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 91187588) has the molecular formula C10H11F4NOS and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID91187588
Molecular FormulaC10H11F4NOS
Molecular Weight269.26 g/mol
Exact Mass269.05
IUPAC Name2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCOC(F)c1cc(SCC(F)(F)F)ccc1N
InChIInChI=1S/C10H11F4NOS/c1-16-9(11)7-4-6(2-3-8(7)15)17-5-10(12,13)14/h2-4,9H,5,15H2,1H3
InChIKeyDPXHYASEDLQXPE-UHFFFAOYSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline (CID 91187588) is 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline is COC(F)c1cc(SCC(F)(F)F)ccc1N.
What is the InChIKey of 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is DPXHYASEDLQXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NOS/c1-16-9(11)7-4-6(2-3-8(7)15)17-5-10(12,13)14/h2-4,9H,5,15H2,1H3.
What are the key properties of 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline?
2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 269.26 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(methoxy)methyl]-4-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 91187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).