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

C13H14FNO — CID 106529355

IUPAC3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
SMILESC=CCN(c1cc(F)cc(C=O)c1)C1CC1
InChIInChI=1S/C13H14FNO/c1-2-5-15(12-3-4-12)13-7-10(9-16)6-11(14)8-13/h2,6-9,12H,1,3-5H2
InChIKeyYWNUBYQTOVNOFX-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.79
Rot. Bonds5

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

3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde (PubChem CID 106529355) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
PubChem CID106529355
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
SMILESC=CCN(c1cc(F)cc(C=O)c1)C1CC1
InChIInChI=1S/C13H14FNO/c1-2-5-15(12-3-4-12)13-7-10(9-16)6-11(14)8-13/h2,6-9,12H,1,3-5H2
InChIKeyYWNUBYQTOVNOFX-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-fluorobenzaldehyde?
The IUPAC name of 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde (CID 106529355) is 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
The canonical SMILES for 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde is C=CCN(c1cc(F)cc(C=O)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
The InChIKey is YWNUBYQTOVNOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-2-5-15(12-3-4-12)13-7-10(9-16)6-11(14)8-13/h2,6-9,12H,1,3-5H2.
What are the key properties of 3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde has a molecular weight of 219.26 g/mol, XLogP of 2.79, 5 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-fluorobenzaldehyde is sourced from PubChem (CID 106529355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).