3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile

C14H12FN3O2S — CID 79411782

IUPAC3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ccc([N+](=O)[O-])cc2F)sc(C#N)c1N
InChIInChI=1S/C14H12FN3O2S/c1-2-3-10-13(17)12(7-16)21-14(10)9-5-4-8(18(19)20)6-11(9)15/h4-6H,2-3,17H2,1H3
InChIKeySPNFEGLGPVQHFX-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.87
Rot. Bonds4

About 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile

3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile (PubChem CID 79411782) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile
PubChem CID79411782
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ccc([N+](=O)[O-])cc2F)sc(C#N)c1N
InChIInChI=1S/C14H12FN3O2S/c1-2-3-10-13(17)12(7-16)21-14(10)9-5-4-8(18(19)20)6-11(9)15/h4-6H,2-3,17H2,1H3
InChIKeySPNFEGLGPVQHFX-UHFFFAOYSA-N
XLogP3.87
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-ethyl-5-(2-fluoro-4-nitrophenyl)thiophene-2-carboxylic acid
CID 83036961
3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79412233
3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
CID 81262905
3-amino-4-propyl-5-thiophen-2-ylthiophene-2-carbonitrile
CID 79412369
4-nitro-2-propylaniline
CID 21492038
2-ethyl-4-nitrobenzonitrile
CID 67236310
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)furan-2-yl]ethanamine
CID 62499240
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55124349
2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
CID 157429594
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
3-amino-4-methyl-5-(2,3,4-trifluorophenyl)thiophene-2-carbonitrile
CID 79757114

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile (CID 79411782) is 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile is CCCc1c(-c2ccc([N+](=O)[O-])cc2F)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile?
The InChIKey is SPNFEGLGPVQHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-2-3-10-13(17)12(7-16)21-14(10)9-5-4-8(18(19)20)6-11(9)15/h4-6H,2-3,17H2,1H3.
What are the key properties of 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile?
3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile is sourced from PubChem (CID 79411782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).