(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol

C24H46FN3O2 — CID 102172108

IUPAC(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
SMILESCCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@@H](CO)n1cc(CCCC)nn1
InChIInChI=1S/C24H46FN3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(25)24(30)23(20-29)28-19-21(26-27-28)17-6-4-2/h19,22-24,29-30H,3-18,20H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyQBTNNWKWKOPBQP-VXNXHJTFSA-N
MW427.65 g/mol
LogP5.94
Rot. Bonds20

About (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol

(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol (PubChem CID 102172108) has the molecular formula C24H46FN3O2 and a molecular weight of 427.65 g/mol. Its IUPAC name is (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
PubChem CID102172108
Molecular FormulaC24H46FN3O2
Molecular Weight427.65 g/mol
Exact Mass427.36
IUPAC Name(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
SMILESCCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@@H](CO)n1cc(CCCC)nn1
InChIInChI=1S/C24H46FN3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(25)24(30)23(20-29)28-19-21(26-27-28)17-6-4-2/h19,22-24,29-30H,3-18,20H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyQBTNNWKWKOPBQP-VXNXHJTFSA-N
XLogP5.94
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
The IUPAC name of (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol (CID 102172108) is (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
The canonical SMILES for (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol is CCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@@H](CO)n1cc(CCCC)nn1.
What is the InChIKey of (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
The InChIKey is QBTNNWKWKOPBQP-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H46FN3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(25)24(30)23(20-29)28-19-21(26-27-28)17-6-4-2/h19,22-24,29-30H,3-18,20H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol has a molecular weight of 427.65 g/mol, XLogP of 5.94, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol is sourced from PubChem (CID 102172108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).