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

C12H8BrClF3NS — CID 29032035

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2ccc(Br)s2)c1
InChIInChI=1S/C12H8BrClF3NS/c13-11-4-2-8(19-11)6-18-10-5-7(12(15,16)17)1-3-9(10)14/h1-5,18H,6H2
InChIKeyZEJSWIIFKPDGRY-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.79
Rot. Bonds3

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

N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline (PubChem CID 29032035) 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-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
PubChem CID29032035
Molecular FormulaC12H8BrClF3NS
Molecular Weight370.62 g/mol
Exact Mass368.92
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2ccc(Br)s2)c1
InChIInChI=1S/C12H8BrClF3NS/c13-11-4-2-8(19-11)6-18-10-5-7(12(15,16)17)1-3-9(10)14/h1-5,18H,6H2
InChIKeyZEJSWIIFKPDGRY-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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Related Compounds

CID 65489219
CID 65489219
CID 71219307
CID 71219307
CID 90996492
CID 90996492
CID 129259950
CID 129259950
CID 28574719
CID 28574719
CID 28879462
CID 28879462
CID 28938188
CID 28938188
CID 28938788
CID 28938788
CID 28950524
CID 28950524
CID 28950528
CID 28950528
CID 28950552
CID 28950552
CID 28950871
CID 28950871

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline (CID 29032035) is N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Cl)c(NCc2ccc(Br)s2)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
The InChIKey is ZEJSWIIFKPDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NS/c13-11-4-2-8(19-11)6-18-10-5-7(12(15,16)17)1-3-9(10)14/h1-5,18H,6H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline?
N-[(5-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-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 29032035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).