3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile

C12H7F3N2S — CID 79757114

IUPAC3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile
SMILESCc1c(-c2ccc(F)c(F)c2F)sc(C#N)c1N
InChIInChI=1S/C12H7F3N2S/c1-5-11(17)8(4-16)18-12(5)6-2-3-7(13)10(15)9(6)14/h2-3H,17H2,1H3
InChIKeyNVXHHMUZHAPOOS-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.59
Rot. Bonds1

About 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile

3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile (PubChem CID 79757114) has the molecular formula C12H7F3N2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile
PubChem CID79757114
Molecular FormulaC12H7F3N2S
Molecular Weight268.26 g/mol
Exact Mass268.03
IUPAC Name3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile
SMILESCc1c(-c2ccc(F)c(F)c2F)sc(C#N)c1N
InChIInChI=1S/C12H7F3N2S/c1-5-11(17)8(4-16)18-12(5)6-2-3-7(13)10(15)9(6)14/h2-3H,17H2,1H3
InChIKeyNVXHHMUZHAPOOS-UHFFFAOYSA-N
XLogP3.59
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile (CID 79757114) is 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile is Cc1c(-c2ccc(F)c(F)c2F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile?
The InChIKey is NVXHHMUZHAPOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2S/c1-5-11(17)8(4-16)18-12(5)6-2-3-7(13)10(15)9(6)14/h2-3H,17H2,1H3.
What are the key properties of 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile?
3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile has a molecular weight of 268.26 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 79757114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).