3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde

C13H18FNO — CID 106529138

IUPAC3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde
SMILESCC(C)CCN(C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C13H18FNO/c1-10(2)4-5-15(3)13-7-11(9-16)6-12(14)8-13/h6-10H,4-5H2,1-3H3
InChIKeyJVCOHSBTIXCCDG-UHFFFAOYSA-N
MW223.29 g/mol
LogP3.12
Rot. Bonds5

About 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde

3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde (PubChem CID 106529138) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde
PubChem CID106529138
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde
SMILESCC(C)CCN(C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C13H18FNO/c1-10(2)4-5-15(3)13-7-11(9-16)6-12(14)8-13/h6-10H,4-5H2,1-3H3
InChIKeyJVCOHSBTIXCCDG-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
CID 106529372
3-fluoro-5-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
CID 106529192
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-[(2-methylphenyl)methyl]amino]benzaldehyde
CID 106529123
3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
CID 106529148
2-(3-fluoro-5-formyl-N-propylanilino)-N,N-dimethylacetamide
CID 106529174
3-[3-(diethylamino)propyl-ethylamino]-5-fluorobenzaldehyde
CID 106529426
3-[ethyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529352
3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde
CID 106529349
3-[tert-butyl(prop-2-enyl)amino]-5-fluorobenzaldehyde
CID 106529356
4-[2-(4-fluoro-N-methylanilino)ethyl]benzaldehyde
CID 125499661

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde?
The IUPAC name of 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde (CID 106529138) is 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde?
The canonical SMILES for 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde is CC(C)CCN(C)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde?
The InChIKey is JVCOHSBTIXCCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-10(2)4-5-15(3)13-7-11(9-16)6-12(14)8-13/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde?
3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde has a molecular weight of 223.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl(3-methylbutyl)amino]benzaldehyde is sourced from PubChem (CID 106529138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).