2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol

C9H16F2N4O2 — CID 106172843

IUPAC2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol
SMILESOCCCn1cc(CNCC(F)(F)CO)nn1
InChIInChI=1S/C9H16F2N4O2/c10-9(11,7-17)6-12-4-8-5-15(14-13-8)2-1-3-16/h5,12,16-17H,1-4,6-7H2
InChIKeyKCFKNCBECOLMKF-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.62
Rot. Bonds8

About 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol

2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol (PubChem CID 106172843) has the molecular formula C9H16F2N4O2 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol
PubChem CID106172843
Molecular FormulaC9H16F2N4O2
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol
SMILESOCCCn1cc(CNCC(F)(F)CO)nn1
InChIInChI=1S/C9H16F2N4O2/c10-9(11,7-17)6-12-4-8-5-15(14-13-8)2-1-3-16/h5,12,16-17H,1-4,6-7H2
InChIKeyKCFKNCBECOLMKF-UHFFFAOYSA-N
XLogP-0.62
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol (CID 106172843) is 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol is OCCCn1cc(CNCC(F)(F)CO)nn1.
What is the InChIKey of 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol?
The InChIKey is KCFKNCBECOLMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4O2/c10-9(11,7-17)6-12-4-8-5-15(14-13-8)2-1-3-16/h5,12,16-17H,1-4,6-7H2.
What are the key properties of 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol?
2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol has a molecular weight of 250.25 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol is sourced from PubChem (CID 106172843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).