N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline

C12H8BrClF3NS — CID 63487816

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(Cl)c1NCc1sccc1Br
InChIInChI=1S/C12H8BrClF3NS/c13-8-4-5-19-10(8)6-18-11-7(12(15,16)17)2-1-3-9(11)14/h1-5,18H,6H2
InChIKeyAJOYCJORZCIIDP-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.79
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline

N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline (PubChem CID 63487816) has the molecular formula C12H8BrClF3NS and a molecular weight of 370.62 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
PubChem CID63487816
Molecular FormulaC12H8BrClF3NS
Molecular Weight370.62 g/mol
Exact Mass368.92
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(Cl)c1NCc1sccc1Br
InChIInChI=1S/C12H8BrClF3NS/c13-8-4-5-19-10(8)6-18-11-7(12(15,16)17)2-1-3-9(11)14/h1-5,18H,6H2
InChIKeyAJOYCJORZCIIDP-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

2-chloro-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 28950688
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
CID 107610481
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-6-(trifluoromethyl)aniline
CID 28950569
2-[[2-chloro-6-(trifluoromethyl)anilino]methyl]phenol
CID 28950675
N-[(3-bromo-5-fluorophenyl)methyl]-2-chloro-6-(trifluoromethyl)aniline
CID 79698935
1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380101
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 78983980
2-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-6-(trifluoromethyl)aniline
CID 63422127
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chloro-2-fluorophenyl)methanamine
CID 115695957
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248
N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473307
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414844

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline (CID 63487816) is N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline is FC(F)(F)c1cccc(Cl)c1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The InChIKey is AJOYCJORZCIIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NS/c13-8-4-5-19-10(8)6-18-11-7(12(15,16)17)2-1-3-9(11)14/h1-5,18H,6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline?
N-[(3-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-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 63487816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).