5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile

C12H7BrF2N2S — CID 79613828

IUPAC5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2c(F)cc(F)cc2Br)c1
InChIInChI=1S/C12H7BrF2N2S/c13-10-2-8(14)3-11(15)12(10)17-5-9-1-7(4-16)6-18-9/h1-3,6,17H,5H2
InChIKeyNRCGBNFIMSHFNP-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.27
Rot. Bonds3

About 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile

5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79613828) has the molecular formula C12H7BrF2N2S and a molecular weight of 329.17 g/mol. Its IUPAC name is 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79613828
Molecular FormulaC12H7BrF2N2S
Molecular Weight329.17 g/mol
Exact Mass327.95
IUPAC Name5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2c(F)cc(F)cc2Br)c1
InChIInChI=1S/C12H7BrF2N2S/c13-10-2-8(14)3-11(15)12(10)17-5-9-1-7(4-16)6-18-9/h1-3,6,17H,5H2
InChIKeyNRCGBNFIMSHFNP-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

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Related Compounds

5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
CID 115564177
5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
5-[(2,4,6-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614339
2-(2-bromo-4,6-difluoroanilino)acetonitrile
CID 43168321
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 107787716
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
5-[(oxan-4-ylamino)methyl]thiophene-3-carbonitrile
CID 79553461
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile (CID 79613828) is 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2c(F)cc(F)cc2Br)c1.
What is the InChIKey of 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is NRCGBNFIMSHFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2S/c13-10-2-8(14)3-11(15)12(10)17-5-9-1-7(4-16)6-18-9/h1-3,6,17H,5H2.
What are the key properties of 5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile?
5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-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-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).