N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide

C8H12F2N4O2 — CID 104857160

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide
SMILESO=C(CCn1ccnn1)NCC(F)(F)CO
InChIInChI=1S/C8H12F2N4O2/c9-8(10,6-15)5-11-7(16)1-3-14-4-2-12-13-14/h2,4,15H,1,3,5-6H2,(H,11,16)
InChIKeyPKTSLOJUZKFQPM-UHFFFAOYSA-N
MW234.21 g/mol
LogP-0.59
Rot. Bonds6

About N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide

N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide (PubChem CID 104857160) has the molecular formula C8H12F2N4O2 and a molecular weight of 234.21 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide
PubChem CID104857160
Molecular FormulaC8H12F2N4O2
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide
SMILESO=C(CCn1ccnn1)NCC(F)(F)CO
InChIInChI=1S/C8H12F2N4O2/c9-8(10,6-15)5-11-7(16)1-3-14-4-2-12-13-14/h2,4,15H,1,3,5-6H2,(H,11,16)
InChIKeyPKTSLOJUZKFQPM-UHFFFAOYSA-N
XLogP-0.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide (CID 104857160) is N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide is O=C(CCn1ccnn1)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide?
The InChIKey is PKTSLOJUZKFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O2/c9-8(10,6-15)5-11-7(16)1-3-14-4-2-12-13-14/h2,4,15H,1,3,5-6H2,(H,11,16).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide has a molecular weight of 234.21 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 104857160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).