5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile

C11H13FN2 — CID 143750236

IUPAC5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile
SMILESCC1=C(C#N)C2CC(F)C=CC2N1C
InChIInChI=1S/C11H13FN2/c1-7-10(6-13)9-5-8(12)3-4-11(9)14(7)2/h3-4,8-9,11H,5H2,1-2H3
InChIKeyLTOWSOGWLAHTBH-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.01
Rot. Bonds

About 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile

5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile (PubChem CID 143750236) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile
PubChem CID143750236
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile
SMILESCC1=C(C#N)C2CC(F)C=CC2N1C
InChIInChI=1S/C11H13FN2/c1-7-10(6-13)9-5-8(12)3-4-11(9)14(7)2/h3-4,8-9,11H,5H2,1-2H3
InChIKeyLTOWSOGWLAHTBH-UHFFFAOYSA-N
XLogP2.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile?
The IUPAC name of 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile (CID 143750236) is 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile.
What is the SMILES notation for 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile?
The canonical SMILES for 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile is CC1=C(C#N)C2CC(F)C=CC2N1C.
What is the InChIKey of 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile?
The InChIKey is LTOWSOGWLAHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-7-10(6-13)9-5-8(12)3-4-11(9)14(7)2/h3-4,8-9,11H,5H2,1-2H3.
What are the key properties of 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile?
5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile has a molecular weight of 192.24 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile is sourced from PubChem (CID 143750236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).