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

C13H11ClF3NOS — CID 43678082

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline
SMILESCOc1ccc(NCc2ccc(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C13H11ClF3NOS/c1-19-8-2-4-11(10(6-8)13(15,16)17)18-7-9-3-5-12(14)20-9/h2-6,18H,7H2,1H3
InChIKeyCAXOFCBYWPRILQ-UHFFFAOYSA-N
MW321.75 g/mol
LogP5.04
Rot. Bonds4

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

N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline (PubChem CID 43678082) has the molecular formula C13H11ClF3NOS and a molecular weight of 321.75 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline
PubChem CID43678082
Molecular FormulaC13H11ClF3NOS
Molecular Weight321.75 g/mol
Exact Mass321.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline
SMILESCOc1ccc(NCc2ccc(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C13H11ClF3NOS/c1-19-8-2-4-11(10(6-8)13(15,16)17)18-7-9-3-5-12(14)20-9/h2-6,18H,7H2,1H3
InChIKeyCAXOFCBYWPRILQ-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.75
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline (CID 43678082) is N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline is COc1ccc(NCc2ccc(Cl)s2)c(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline?
The InChIKey is CAXOFCBYWPRILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NOS/c1-19-8-2-4-11(10(6-8)13(15,16)17)18-7-9-3-5-12(14)20-9/h2-6,18H,7H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline?
N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline has a molecular weight of 321.75 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-2-(trifluoromethyl)aniline is sourced from PubChem (CID 43678082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).