3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol

C11H12FNO2 — CID 168594947

IUPAC3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
SMILESC#Cc1ccc(NCC(O)CO)c(F)c1
InChIInChI=1S/C11H12FNO2/c1-2-8-3-4-11(10(12)5-8)13-6-9(15)7-14/h1,3-5,9,13-15H,6-7H2
InChIKeySDPMXVKHOZSTEI-UHFFFAOYSA-N
MW209.22 g/mol
LogP0.57
Rot. Bonds4

About 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol

3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol (PubChem CID 168594947) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
PubChem CID168594947
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
SMILESC#Cc1ccc(NCC(O)CO)c(F)c1
InChIInChI=1S/C11H12FNO2/c1-2-8-3-4-11(10(12)5-8)13-6-9(15)7-14/h1,3-5,9,13-15H,6-7H2
InChIKeySDPMXVKHOZSTEI-UHFFFAOYSA-N
XLogP0.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
CID 139782044
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide
CID 76629412
3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol?
The IUPAC name of 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol (CID 168594947) is 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol is C#Cc1ccc(NCC(O)CO)c(F)c1.
What is the InChIKey of 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol?
The InChIKey is SDPMXVKHOZSTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-2-8-3-4-11(10(12)5-8)13-6-9(15)7-14/h1,3-5,9,13-15H,6-7H2.
What are the key properties of 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol?
3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol has a molecular weight of 209.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol is sourced from PubChem (CID 168594947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).