3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile

C13H13FN2 — CID 102817054

IUPAC3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile
SMILESC=CCN(c1cc(F)cc(C#N)c1)C1CC1
InChIInChI=1S/C13H13FN2/c1-2-5-16(12-3-4-12)13-7-10(9-15)6-11(14)8-13/h2,6-8,12H,1,3-5H2
InChIKeyYMFXEELIERSARG-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.85
Rot. Bonds4

About 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile

3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile (PubChem CID 102817054) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile
PubChem CID102817054
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile
SMILESC=CCN(c1cc(F)cc(C#N)c1)C1CC1
InChIInChI=1S/C13H13FN2/c1-2-5-16(12-3-4-12)13-7-10(9-15)6-11(14)8-13/h2,6-8,12H,1,3-5H2
InChIKeyYMFXEELIERSARG-UHFFFAOYSA-N
XLogP2.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.85
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 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile (CID 102817054) is 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile is C=CCN(c1cc(F)cc(C#N)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile?
The InChIKey is YMFXEELIERSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2/c1-2-5-16(12-3-4-12)13-7-10(9-15)6-11(14)8-13/h2,6-8,12H,1,3-5H2.
What are the key properties of 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile?
3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile has a molecular weight of 216.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 102817054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).