N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline

C12H9Br2F2NO2S2 — CID 102832162

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cc(Br)c(Br)s2)cc1)C(F)F
InChIInChI=1S/C12H9Br2F2NO2S2/c13-10-5-8(20-11(10)14)6-17-7-1-3-9(4-2-7)21(18,19)12(15)16/h1-5,12,17H,6H2
InChIKeyYSZQZQLMBLKBBA-UHFFFAOYSA-N
MW461.15 g/mol
LogP4.88
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline

N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline (PubChem CID 102832162) has the molecular formula C12H9Br2F2NO2S2 and a molecular weight of 461.15 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
PubChem CID102832162
Molecular FormulaC12H9Br2F2NO2S2
Molecular Weight461.15 g/mol
Exact Mass458.84
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cc(Br)c(Br)s2)cc1)C(F)F
InChIInChI=1S/C12H9Br2F2NO2S2/c13-10-5-8(20-11(10)14)6-17-7-1-3-9(4-2-7)21(18,19)12(15)16/h1-5,12,17H,6H2
InChIKeyYSZQZQLMBLKBBA-UHFFFAOYSA-N
XLogP4.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.15
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
N-[(3-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 78983812
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102831103
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 102833743
5-[(4,5-dibromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 102834614
4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 102831985
4-(difluoromethylsulfonyl)-N-(thiadiazol-4-ylmethyl)aniline
CID 43683901
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline (CID 102832162) is N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2cc(Br)c(Br)s2)cc1)C(F)F.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
The InChIKey is YSZQZQLMBLKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F2NO2S2/c13-10-5-8(20-11(10)14)6-17-7-1-3-9(4-2-7)21(18,19)12(15)16/h1-5,12,17H,6H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline has a molecular weight of 461.15 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 102832162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).