4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde

C12H14F3NO3 — CID 171858811

IUPAC4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
SMILESCNCC(O)C(O)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-16-5-10(18)11(19)7-2-3-8(6-17)9(4-7)12(13,14)15/h2-4,6,10-11,16,18-19H,5H2,1H3
InChIKeyBWIVSURCXBHYJB-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.13
Rot. Bonds5

About 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde

4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 171858811) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
PubChem CID171858811
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
SMILESCNCC(O)C(O)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-16-5-10(18)11(19)7-2-3-8(6-17)9(4-7)12(13,14)15/h2-4,6,10-11,16,18-19H,5H2,1H3
InChIKeyBWIVSURCXBHYJB-UHFFFAOYSA-N
XLogP1.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900047
1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858594
4-(difluoromethyl)-2-(trifluoromethyl)benzaldehyde
CID 139026919
3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
1-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859115
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde (CID 171858811) is 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde is CNCC(O)C(O)c1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is BWIVSURCXBHYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-16-5-10(18)11(19)7-2-3-8(6-17)9(4-7)12(13,14)15/h2-4,6,10-11,16,18-19H,5H2,1H3.
What are the key properties of 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde?
4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 277.24 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171858811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).