5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile

C12H7BrF2N2S — CID 102853084

IUPAC5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2cc(Br)c(F)cc2F)s1
InChIInChI=1S/C12H7BrF2N2S/c13-9-3-12(11(15)4-10(9)14)17-6-8-2-1-7(5-16)18-8/h1-4,17H,6H2
InChIKeyDYJMGKYWNKLNBH-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.27
Rot. Bonds3

About 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile

5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile (PubChem CID 102853084) has the molecular formula C12H7BrF2N2S and a molecular weight of 329.17 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
PubChem CID102853084
Molecular FormulaC12H7BrF2N2S
Molecular Weight329.17 g/mol
Exact Mass327.95
IUPAC Name5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2cc(Br)c(F)cc2F)s1
InChIInChI=1S/C12H7BrF2N2S/c13-9-3-12(11(15)4-10(9)14)17-6-8-2-1-7(5-16)18-8/h1-4,17H,6H2
InChIKeyDYJMGKYWNKLNBH-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile
CID 115742776
5-bromo-2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 102852659
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile
CID 115675683
5-[[(3-bromoquinolin-8-yl)amino]methyl]thiophene-2-carbonitrile
CID 116783421
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile (CID 102853084) is 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNc2cc(Br)c(F)cc2F)s1.
What is the InChIKey of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is DYJMGKYWNKLNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2S/c13-9-3-12(11(15)4-10(9)14)17-6-8-2-1-7(5-16)18-8/h1-4,17H,6H2.
What are the key properties of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile?
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 329.17 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 102853084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).