N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C13H11BrF3NOS — CID 43689207

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1cc(Br)cs1
InChIInChI=1S/C13H11BrF3NOS/c14-9-5-10(20-7-9)6-18-11-3-1-2-4-12(11)19-8-13(15,16)17/h1-5,7,18H,6,8H2
InChIKeyRWHAQJZELYOZSO-UHFFFAOYSA-N
MW366.20 g/mol
LogP5.06
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43689207) has the molecular formula C13H11BrF3NOS and a molecular weight of 366.20 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID43689207
Molecular FormulaC13H11BrF3NOS
Molecular Weight366.20 g/mol
Exact Mass364.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1cc(Br)cs1
InChIInChI=1S/C13H11BrF3NOS/c14-9-5-10(20-7-9)6-18-11-3-1-2-4-12(11)19-8-13(15,16)17/h1-5,7,18H,6,8H2
InChIKeyRWHAQJZELYOZSO-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.20
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 43689207) is N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is FC(F)(F)COc1ccccc1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is RWHAQJZELYOZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NOS/c14-9-5-10(20-7-9)6-18-11-3-1-2-4-12(11)19-8-13(15,16)17/h1-5,7,18H,6,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 366.20 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43689207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).