N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C13H11ClF3NOS — CID 43689127

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H11ClF3NOS/c14-12-6-5-9(20-12)7-18-10-3-1-2-4-11(10)19-8-13(15,16)17/h1-6,18H,7-8H2
InChIKeyFUSBWUUGCUVMOG-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.95
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43689127) has the molecular formula C13H11ClF3NOS and a molecular weight of 321.75 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID43689127
Molecular FormulaC13H11ClF3NOS
Molecular Weight321.75 g/mol
Exact Mass321.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H11ClF3NOS/c14-12-6-5-9(20-12)7-18-10-3-1-2-4-11(10)19-8-13(15,16)17/h1-6,18H,7-8H2
InChIKeyFUSBWUUGCUVMOG-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 43689127) is N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is FC(F)(F)COc1ccccc1NCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is FUSBWUUGCUVMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NOS/c14-12-6-5-9(20-12)7-18-10-3-1-2-4-11(10)19-8-13(15,16)17/h1-6,18H,7-8H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 321.75 g/mol, XLogP of 4.95, 5 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]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43689127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).