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

C12H5F5N2S — CID 115564177

IUPAC5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H5F5N2S/c13-7-8(14)10(16)12(11(17)9(7)15)19-3-6-1-5(2-18)4-20-6/h1,4,19H,3H2
InChIKeyHQGIWHPDGNNFIS-UHFFFAOYSA-N
MW304.24 g/mol
LogP3.93
Rot. Bonds3

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

5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 115564177) has the molecular formula C12H5F5N2S and a molecular weight of 304.24 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
PubChem CID115564177
Molecular FormulaC12H5F5N2S
Molecular Weight304.24 g/mol
Exact Mass304.01
IUPAC Name5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H5F5N2S/c13-7-8(14)10(16)12(11(17)9(7)15)19-3-6-1-5(2-18)4-20-6/h1,4,19H,3H2
InChIKeyHQGIWHPDGNNFIS-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-6-[(2-thienylmethyl)amino]benzonitrile
CID 566162
3-Anilino-2-(3-thienyl)acrylonitrile
CID 2766384
2-(3-Thienyl)-3-(4-toluidino)acrylonitrile
CID 2766392
Phenylamino-thiophen-3-YL-acetonitrile
CID 2771791
Anilino(thiophen-2-yl)acetonitrile
CID 2771793
N-[(thiophen-3-yl)methyl]aniline
CID 28424105
2-(4-Methylanilino)-2-thiophen-3-ylacetonitrile
CID 44450866
3-(4-Methylanilino)-2-(3-thiophenyl)-2-propenenitrile
CID 3618868
2,4-difluoro-N-((thiophen-2-yl)methyl)aniline
CID 28476786
N-(2-thienylmethyl)-2-trifluoromethylaniline
CID 12032356
4-{[(Thiophen-2-yl)methyl]amino}benzonitrile
CID 23508461
2-[[2-(Dimethylamino)-2-thiophen-2-ylethyl]amino]-6-fluorobenzonitrile
CID 45846121

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile (CID 115564177) is 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is HQGIWHPDGNNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5N2S/c13-7-8(14)10(16)12(11(17)9(7)15)19-3-6-1-5(2-18)4-20-6/h1,4,19H,3H2.
What are the key properties of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile?
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 304.24 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115564177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).