N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline

C13H12BrF2NO2S — CID 43699802

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
SMILESCOc1ccc(OC(F)F)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrF2NO2S/c1-18-9-2-3-12(19-13(15)16)11(5-9)17-6-10-4-8(14)7-20-10/h2-5,7,13,17H,6H2,1H3
InChIKeyAARQMPHAFFSAKR-UHFFFAOYSA-N
MW364.21 g/mol
LogP4.73
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline

N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline (PubChem CID 43699802) has the molecular formula C13H12BrF2NO2S and a molecular weight of 364.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
PubChem CID43699802
Molecular FormulaC13H12BrF2NO2S
Molecular Weight364.21 g/mol
Exact Mass362.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
SMILESCOc1ccc(OC(F)F)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrF2NO2S/c1-18-9-2-3-12(19-13(15)16)11(5-9)17-6-10-4-8(14)7-20-10/h2-5,7,13,17H,6H2,1H3
InChIKeyAARQMPHAFFSAKR-UHFFFAOYSA-N
XLogP4.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
CID 103818584
2-(difluoromethoxy)-5-methoxy-N-(2-methylpropyl)aniline
CID 43699541
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]phenol
CID 43699564
N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681244
2-(difluoromethoxy)-5-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81308332
1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
CID 168639388
3-[2-(difluoromethoxy)-5-methoxyanilino]-2,2-dimethylpropan-1-ol
CID 81412021
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-methylbutan-1-ol
CID 81412901
1-(4-bromothiophen-2-yl)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]methanamine
CID 60956586
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-ethylbutan-1-ol
CID 81401237
3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
CID 55809265

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline (CID 43699802) is N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline is COc1ccc(OC(F)F)c(NCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline?
The InChIKey is AARQMPHAFFSAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO2S/c1-18-9-2-3-12(19-13(15)16)11(5-9)17-6-10-4-8(14)7-20-10/h2-5,7,13,17H,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline?
N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline has a molecular weight of 364.21 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline is sourced from PubChem (CID 43699802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).