4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde

C13H16F3NO2 — CID 113499664

IUPAC4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
SMILESCC(O)CCN(C)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(19)5-6-17(2)12-4-3-10(8-18)7-11(12)13(14,15)16/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyCVWMUKVEGPFIBT-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.72
Rot. Bonds5

About 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde

4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde (PubChem CID 113499664) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
PubChem CID113499664
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
SMILESCC(O)CCN(C)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(19)5-6-17(2)12-4-3-10(8-18)7-11(12)13(14,15)16/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyCVWMUKVEGPFIBT-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 114230304
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 107480684
4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol
CID 159228446
4-[(2-hydroxycyclohexyl)-methylamino]-3-(trifluoromethyl)benzaldehyde
CID 102632661
3-propan-2-yl-4-(trifluoromethyl)benzaldehyde
CID 131513542
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
4-bromo-N-(3-hydroxybutyl)-N-methyl-3-(trifluoromethyl)benzamide
CID 115735357
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
4-[methyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol
CID 113337645
3-fluoro-4-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 61427708
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde (CID 113499664) is 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde is CC(O)CCN(C)c1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is CVWMUKVEGPFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(19)5-6-17(2)12-4-3-10(8-18)7-11(12)13(14,15)16/h3-4,7-9,19H,5-6H2,1-2H3.
What are the key properties of 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 275.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 113499664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).