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

C14H18FNO — CID 106529356

IUPAC3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
SMILESC=CCN(c1cc(F)cc(C=O)c1)C(C)(C)C
InChIInChI=1S/C14H18FNO/c1-5-6-16(14(2,3)4)13-8-11(10-17)7-12(15)9-13/h5,7-10H,1,6H2,2-4H3
InChIKeyFOAIEQHPMYQJAZ-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.43
Rot. Bonds4

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

3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde (PubChem CID 106529356) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
PubChem CID106529356
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
SMILESC=CCN(c1cc(F)cc(C=O)c1)C(C)(C)C
InChIInChI=1S/C14H18FNO/c1-5-6-16(14(2,3)4)13-8-11(10-17)7-12(15)9-13/h5,7-10H,1,6H2,2-4H3
InChIKeyFOAIEQHPMYQJAZ-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.43
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'}

Analyze 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529352
3-fluoro-5-[methyl(prop-2-enyl)amino]benzaldehyde
CID 106529351
3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529355
3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde
CID 106529213
3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde
CID 106529349
2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile
CID 114063298
3-[3-(diethylamino)propyl-ethylamino]-5-fluorobenzaldehyde
CID 106529426
3-fluoro-5-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
CID 106529192
2-(3-fluoro-5-formyl-N-propylanilino)-N,N-dimethylacetamide
CID 106529174
3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde
CID 106529138
3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
CID 106529372
N-tert-butyl-N-prop-2-enylpyridin-3-amine
CID 59409529

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
The IUPAC name of 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde (CID 106529356) is 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
The canonical SMILES for 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde is C=CCN(c1cc(F)cc(C=O)c1)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
The InChIKey is FOAIEQHPMYQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-5-6-16(14(2,3)4)13-8-11(10-17)7-12(15)9-13/h5,7-10H,1,6H2,2-4H3.
What are the key properties of 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde?
3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde has a molecular weight of 235.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 106529356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).