5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile

C12H15FN2 — CID 90212561

IUPAC5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile
SMILESCc1cc(CCCCN)cc(C#N)c1F
InChIInChI=1S/C12H15FN2/c1-9-6-10(4-2-3-5-14)7-11(8-15)12(9)13/h6-7H,2-5,14H2,1H3
InChIKeyIHRKMCJMEQFNPK-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.29
Rot. Bonds4

About 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile

5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile (PubChem CID 90212561) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile
PubChem CID90212561
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile
SMILESCc1cc(CCCCN)cc(C#N)c1F
InChIInChI=1S/C12H15FN2/c1-9-6-10(4-2-3-5-14)7-11(8-15)12(9)13/h6-7H,2-5,14H2,1H3
InChIKeyIHRKMCJMEQFNPK-UHFFFAOYSA-N
XLogP2.29
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile (CID 90212561) is 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile is Cc1cc(CCCCN)cc(C#N)c1F.
What is the InChIKey of 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile?
The InChIKey is IHRKMCJMEQFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-9-6-10(4-2-3-5-14)7-11(8-15)12(9)13/h6-7H,2-5,14H2,1H3.
What are the key properties of 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile?
5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile has a molecular weight of 206.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 90212561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).