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

C12H14F3NO2 — CID 114230304

IUPAC4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
SMILESCN(CCCO)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-16(5-2-6-17)11-4-3-9(8-18)7-10(11)12(13,14)15/h3-4,7-8,17H,2,5-6H2,1H3
InChIKeyBBXUMEGZOMCXLU-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.34
Rot. Bonds5

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

4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde (PubChem CID 114230304) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
PubChem CID114230304
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
SMILESCN(CCCO)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-16(5-2-6-17)11-4-3-9(8-18)7-10(11)12(13,14)15/h3-4,7-8,17H,2,5-6H2,1H3
InChIKeyBBXUMEGZOMCXLU-UHFFFAOYSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.34
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-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 113499664
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 107480684
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
4-[(2-hydroxycyclohexyl)-methylamino]-3-(trifluoromethyl)benzaldehyde
CID 102632661
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114062253
3-(2-hydroxyethoxy)-4-(trifluoromethyl)benzaldehyde
CID 164915077
3-fluoro-4-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 61427708
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde (CID 114230304) is 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde is CN(CCCO)c1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is BBXUMEGZOMCXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-16(5-2-6-17)11-4-3-9(8-18)7-10(11)12(13,14)15/h3-4,7-8,17H,2,5-6H2,1H3.
What are the key properties of 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde?
4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 261.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 114230304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).