2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde

C12H16FNO3 — CID 171890103

IUPAC2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde
SMILESCNCCC(O)C(O)c1cc(F)ccc1C=O
InChIInChI=1S/C12H16FNO3/c1-14-5-4-11(16)12(17)10-6-9(13)3-2-8(10)7-15/h2-3,6-7,11-12,14,16-17H,4-5H2,1H3
InChIKeyANULRBBEWZZUFO-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.64
Rot. Bonds6

About 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde

2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde (PubChem CID 171890103) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde
PubChem CID171890103
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde
SMILESCNCCC(O)C(O)c1cc(F)ccc1C=O
InChIInChI=1S/C12H16FNO3/c1-14-5-4-11(16)12(17)10-6-9(13)3-2-8(10)7-15/h2-3,6-7,11-12,14,16-17H,4-5H2,1H3
InChIKeyANULRBBEWZZUFO-UHFFFAOYSA-N
XLogP0.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde?
The IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde (CID 171890103) is 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde is CNCCC(O)C(O)c1cc(F)ccc1C=O.
What is the InChIKey of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde?
The InChIKey is ANULRBBEWZZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-14-5-4-11(16)12(17)10-6-9(13)3-2-8(10)7-15/h2-3,6-7,11-12,14,16-17H,4-5H2,1H3.
What are the key properties of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde?
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-fluorobenzaldehyde has a molecular weight of 241.26 g/mol, XLogP of 0.64, 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]-4-fluorobenzaldehyde is sourced from PubChem (CID 171890103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).