4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline

C12H8Br2F3NOS — CID 103192805

IUPAC4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1sccc1Br
InChIInChI=1S/C12H8Br2F3NOS/c13-7-1-2-9(10(5-7)19-12(15,16)17)18-6-11-8(14)3-4-20-11/h1-5,18H,6H2
InChIKeyBCDVRXDJGGFEJK-UHFFFAOYSA-N
MW431.07 g/mol
LogP5.78
Rot. Bonds4

About 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline

4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103192805) has the molecular formula C12H8Br2F3NOS and a molecular weight of 431.07 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103192805
Molecular FormulaC12H8Br2F3NOS
Molecular Weight431.07 g/mol
Exact Mass428.86
IUPAC Name4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1sccc1Br
InChIInChI=1S/C12H8Br2F3NOS/c13-7-1-2-9(10(5-7)19-12(15,16)17)18-6-11-8(14)3-4-20-11/h1-5,18H,6H2
InChIKeyBCDVRXDJGGFEJK-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.07
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
CID 115380053
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 115380178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline (CID 103192805) is 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)ccc1NCc1sccc1Br.
What is the InChIKey of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is BCDVRXDJGGFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NOS/c13-7-1-2-9(10(5-7)19-12(15,16)17)18-6-11-8(14)3-4-20-11/h1-5,18H,6H2.
What are the key properties of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 431.07 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103192805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).