1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol

C9H13F2N3O2 — CID 177199992

IUPAC1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol
SMILESC[C@H](O)c1cn(C2CC(O)(C(F)F)C2)nn1
InChIInChI=1S/C9H13F2N3O2/c1-5(15)7-4-14(13-12-7)6-2-9(16,3-6)8(10)11/h4-6,8,15-16H,2-3H2,1H3/t5-,6?,9?/m0/s1
InChIKeyORJHCKDXNQVDPM-YXDJQVONSA-N
MW233.22 g/mol
LogP0.66
Rot. Bonds3

About 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol

1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol (PubChem CID 177199992) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol
PubChem CID177199992
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol
SMILESC[C@H](O)c1cn(C2CC(O)(C(F)F)C2)nn1
InChIInChI=1S/C9H13F2N3O2/c1-5(15)7-4-14(13-12-7)6-2-9(16,3-6)8(10)11/h4-6,8,15-16H,2-3H2,1H3/t5-,6?,9?/m0/s1
InChIKeyORJHCKDXNQVDPM-YXDJQVONSA-N
XLogP0.66
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol?
The IUPAC name of 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol (CID 177199992) is 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol?
The canonical SMILES for 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol is C[C@H](O)c1cn(C2CC(O)(C(F)F)C2)nn1.
What is the InChIKey of 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol?
The InChIKey is ORJHCKDXNQVDPM-YXDJQVONSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-5(15)7-4-14(13-12-7)6-2-9(16,3-6)8(10)11/h4-6,8,15-16H,2-3H2,1H3/t5-,6?,9?/m0/s1.
What are the key properties of 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol?
1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol has a molecular weight of 233.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 177199992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).