3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde

C16H16FNO — CID 106529123

IUPAC3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
SMILESCc1ccccc1CN(C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C16H16FNO/c1-12-5-3-4-6-14(12)10-18(2)16-8-13(11-19)7-15(17)9-16/h3-9,11H,10H2,1-2H3
InChIKeyPGYUKAVPJWZPLV-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.58
Rot. Bonds4

About 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde

3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde (PubChem CID 106529123) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
PubChem CID106529123
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
SMILESCc1ccccc1CN(C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C16H16FNO/c1-12-5-3-4-6-14(12)10-18(2)16-8-13(11-19)7-15(17)9-16/h3-9,11H,10H2,1-2H3
InChIKeyPGYUKAVPJWZPLV-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.58
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-(aminomethyl)-5-fluoro-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 102813489
[3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]phenyl]methanol
CID 106529738
3-fluoro-5-[methyl(prop-2-enyl)amino]benzaldehyde
CID 106529351
3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde
CID 106529213
4-[(2-fluorophenyl)methyl-methylamino]benzaldehyde
CID 61412166
3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
CID 106529372
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681
4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
CID 63534951
3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 63803067
1-N,4-N-dimethyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 117041448
3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
CID 106529148
3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde
CID 106529226

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
The IUPAC name of 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde (CID 106529123) is 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
The canonical SMILES for 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde is Cc1ccccc1CN(C)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
The InChIKey is PGYUKAVPJWZPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-12-5-3-4-6-14(12)10-18(2)16-8-13(11-19)7-15(17)9-16/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde has a molecular weight of 257.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde is sourced from PubChem (CID 106529123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).