2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene

C14H12FNS — CID 59386606

IUPAC2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene
SMILES[C-]#[N+]c1cc(-c2ccc(C(C)C)s2)ccc1F
InChIInChI=1S/C14H12FNS/c1-9(2)13-6-7-14(17-13)10-4-5-11(15)12(8-10)16-3/h4-9H,1-2H3
InChIKeyPIZDJDKUCSSHDB-UHFFFAOYSA-N
MW245.32 g/mol
LogP5.23
Rot. Bonds2

About 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene

2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene (PubChem CID 59386606) has the molecular formula C14H12FNS and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene.

Molecular Properties

Compound Name2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene
PubChem CID59386606
Molecular FormulaC14H12FNS
Molecular Weight245.32 g/mol
Exact Mass245.07
IUPAC Name2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene
SMILES[C-]#[N+]c1cc(-c2ccc(C(C)C)s2)ccc1F
InChIInChI=1S/C14H12FNS/c1-9(2)13-6-7-14(17-13)10-4-5-11(15)12(8-10)16-3/h4-9H,1-2H3
InChIKeyPIZDJDKUCSSHDB-UHFFFAOYSA-N
XLogP5.23
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene?
The IUPAC name of 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene (CID 59386606) is 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene.
What is the SMILES notation for 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene?
The canonical SMILES for 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene is [C-]#[N+]c1cc(-c2ccc(C(C)C)s2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene?
The InChIKey is PIZDJDKUCSSHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNS/c1-9(2)13-6-7-14(17-13)10-4-5-11(15)12(8-10)16-3/h4-9H,1-2H3.
What are the key properties of 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene?
2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene has a molecular weight of 245.32 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-isocyanophenyl)-5-propan-2-ylthiophene is sourced from PubChem (CID 59386606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).