N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline

C12H8BrClF3NS — CID 28950552

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(Cl)c1NCc1ccc(Br)s1
InChIInChI=1S/C12H8BrClF3NS/c13-10-5-4-7(19-10)6-18-11-8(12(15,16)17)2-1-3-9(11)14/h1-5,18H,6H2
InChIKeyQCNJQBNZMUCDGY-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.79
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline

N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline (PubChem CID 28950552) has the molecular formula C12H8BrClF3NS and a molecular weight of 370.62 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
PubChem CID28950552
Molecular FormulaC12H8BrClF3NS
Molecular Weight370.62 g/mol
Exact Mass368.92
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(Cl)c1NCc1ccc(Br)s1
InChIInChI=1S/C12H8BrClF3NS/c13-10-5-4-7(19-10)6-18-11-8(12(15,16)17)2-1-3-9(11)14/h1-5,18H,6H2
InChIKeyQCNJQBNZMUCDGY-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline (CID 28950552) is N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline is FC(F)(F)c1cccc(Cl)c1NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The InChIKey is QCNJQBNZMUCDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NS/c13-10-5-4-7(19-10)6-18-11-8(12(15,16)17)2-1-3-9(11)14/h1-5,18H,6H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline has a molecular weight of 370.62 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 28950552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).