4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline

C17H11F4NS — CID 23372761

IUPAC4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline
SMILESNc1ccc(-c2cc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F4NS/c18-12-5-1-11(2-6-12)16-14(9-15(23-16)17(19,20)21)10-3-7-13(22)8-4-10/h1-9H,22H2
InChIKeyOVTSQXKTBMYMFB-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.82
Rot. Bonds2

About 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline

4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline (PubChem CID 23372761) has the molecular formula C17H11F4NS and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline
PubChem CID23372761
Molecular FormulaC17H11F4NS
Molecular Weight337.34 g/mol
Exact Mass337.05
IUPAC Name4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline
SMILESNc1ccc(-c2cc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F4NS/c18-12-5-1-11(2-6-12)16-14(9-15(23-16)17(19,20)21)10-3-7-13(22)8-4-10/h1-9H,22H2
InChIKeyOVTSQXKTBMYMFB-UHFFFAOYSA-N
XLogP5.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline?
The IUPAC name of 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline (CID 23372761) is 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline is Nc1ccc(-c2cc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline?
The InChIKey is OVTSQXKTBMYMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NS/c18-12-5-1-11(2-6-12)16-14(9-15(23-16)17(19,20)21)10-3-7-13(22)8-4-10/h1-9H,22H2.
What are the key properties of 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline?
4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline has a molecular weight of 337.34 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5-(trifluoromethyl)thiophen-3-yl]aniline is sourced from PubChem (CID 23372761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).