3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde

C12H12FNO — CID 106529349

IUPAC3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde
SMILESC#CCN(CC)c1cc(F)cc(C=O)c1
InChIInChI=1S/C12H12FNO/c1-3-5-14(4-2)12-7-10(9-15)6-11(13)8-12/h1,6-9H,4-5H2,2H3
InChIKeyRQMLACYNOIQGLZ-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.10
Rot. Bonds4

About 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde

3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde (PubChem CID 106529349) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde
PubChem CID106529349
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde
SMILESC#CCN(CC)c1cc(F)cc(C=O)c1
InChIInChI=1S/C12H12FNO/c1-3-5-14(4-2)12-7-10(9-15)6-11(13)8-12/h1,6-9H,4-5H2,2H3
InChIKeyRQMLACYNOIQGLZ-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529352
3-[3-(diethylamino)propyl-ethylamino]-5-fluorobenzaldehyde
CID 106529426
[3-[ethyl(prop-2-ynyl)amino]-5-fluorophenyl]methanol
CID 106529981
2-(3-fluoro-5-formyl-N-propylanilino)-N,N-dimethylacetamide
CID 106529174
4-[bis(prop-2-ynyl)amino]benzaldehyde
CID 57343447
3-fluoro-5-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
CID 106529192
3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529356
3-fluoro-5-[methyl(prop-2-enyl)amino]benzaldehyde
CID 106529351
3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde
CID 106529213
3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde
CID 106529138
3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
CID 106529372
3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
CID 106529148

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde?
The IUPAC name of 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde (CID 106529349) is 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde?
The canonical SMILES for 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde is C#CCN(CC)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde?
The InChIKey is RQMLACYNOIQGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-3-5-14(4-2)12-7-10(9-15)6-11(13)8-12/h1,6-9H,4-5H2,2H3.
What are the key properties of 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde?
3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde has a molecular weight of 205.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 106529349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).