N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline

C12H8BrClF3NS — CID 28972849

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C12H8BrClF3NS/c13-8-4-9(19-6-8)5-18-11-3-7(12(15,16)17)1-2-10(11)14/h1-4,6,18H,5H2
InChIKeyFSQDLANOCGAQNK-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.79
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline (PubChem CID 28972849) has the molecular formula C12H8BrClF3NS and a molecular weight of 370.62 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
PubChem CID28972849
Molecular FormulaC12H8BrClF3NS
Molecular Weight370.62 g/mol
Exact Mass368.92
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C12H8BrClF3NS/c13-8-4-9(19-6-8)5-18-11-3-7(12(15,16)17)1-2-10(11)14/h1-4,6,18H,5H2
InChIKeyFSQDLANOCGAQNK-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-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline (CID 28972849) is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Cl)c(NCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
The InChIKey is FSQDLANOCGAQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NS/c13-8-4-9(19-6-8)5-18-11-3-7(12(15,16)17)1-2-10(11)14/h1-4,6,18H,5H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(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-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 28972849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).