2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde

C13H18FNO3 — CID 171890538

IUPAC2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
SMILESCNCCC(O)C(O)c1c(C)ccc(F)c1C=O
InChIInChI=1S/C13H18FNO3/c1-8-3-4-10(14)9(7-16)12(8)13(18)11(17)5-6-15-2/h3-4,7,11,13,15,17-18H,5-6H2,1-2H3
InChIKeyCAOWDVCALFXVMQ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.95
Rot. Bonds6

About 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde

2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde (PubChem CID 171890538) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
PubChem CID171890538
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
SMILESCNCCC(O)C(O)c1c(C)ccc(F)c1C=O
InChIInChI=1S/C13H18FNO3/c1-8-3-4-10(14)9(7-16)12(8)13(18)11(17)5-6-15-2/h3-4,7,11,13,15,17-18H,5-6H2,1-2H3
InChIKeyCAOWDVCALFXVMQ-UHFFFAOYSA-N
XLogP0.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.95
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

N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883370
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-3,5-difluorobenzoic acid
CID 171890795
1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890167
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
2,6-difluoro-3-methylbenzaldehyde
CID 2774137
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
CID 171894152

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde?
The IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde (CID 171890538) is 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde?
The canonical SMILES for 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde is CNCCC(O)C(O)c1c(C)ccc(F)c1C=O.
What is the InChIKey of 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde?
The InChIKey is CAOWDVCALFXVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8-3-4-10(14)9(7-16)12(8)13(18)11(17)5-6-15-2/h3-4,7,11,13,15,17-18H,5-6H2,1-2H3.
What are the key properties of 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde?
2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde has a molecular weight of 255.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde is sourced from PubChem (CID 171890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).