4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline

C12H9ClF3NOS — CID 61389443

IUPAC4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(OCc2ccc(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C12H9ClF3NOS/c13-11-4-2-8(19-11)6-18-10-3-1-7(17)5-9(10)12(14,15)16/h1-5H,6,17H2
InChIKeyJGJOOYKADZBKMW-UHFFFAOYSA-N
MW307.72 g/mol
LogP4.58
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline

4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline (PubChem CID 61389443) has the molecular formula C12H9ClF3NOS and a molecular weight of 307.72 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline
PubChem CID61389443
Molecular FormulaC12H9ClF3NOS
Molecular Weight307.72 g/mol
Exact Mass307.00
IUPAC Name4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(OCc2ccc(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C12H9ClF3NOS/c13-11-4-2-8(19-11)6-18-10-3-1-7(17)5-9(10)12(14,15)16/h1-5H,6,17H2
InChIKeyJGJOOYKADZBKMW-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 54.58
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 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline (CID 61389443) is 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline is Nc1ccc(OCc2ccc(Cl)s2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline?
The InChIKey is JGJOOYKADZBKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NOS/c13-11-4-2-8(19-11)6-18-10-3-1-7(17)5-9(10)12(14,15)16/h1-5H,6,17H2.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline?
4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline has a molecular weight of 307.72 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61389443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).