(2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol

C14H16F3N3O2 — CID 164642633

IUPAC(2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol
SMILESC[C@@](CO)(Cc1ccccc1F)NCc1nc(C(F)F)no1
InChIInChI=1S/C14H16F3N3O2/c1-14(8-21,6-9-4-2-3-5-10(9)15)18-7-11-19-13(12(16)17)20-22-11/h2-5,12,18,21H,6-8H2,1H3/t14-/m0/s1
InChIKeyBTQGKLINSVRQPA-AWEZNQCLSA-N
MW315.29 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol

(2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol (PubChem CID 164642633) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol
PubChem CID164642633
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name(2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol
SMILESC[C@@](CO)(Cc1ccccc1F)NCc1nc(C(F)F)no1
InChIInChI=1S/C14H16F3N3O2/c1-14(8-21,6-9-4-2-3-5-10(9)15)18-7-11-19-13(12(16)17)20-22-11/h2-5,12,18,21H,6-8H2,1H3/t14-/m0/s1
InChIKeyBTQGKLINSVRQPA-AWEZNQCLSA-N
XLogP2.23
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol?
The IUPAC name of (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol (CID 164642633) is (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol?
The canonical SMILES for (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol is C[C@@](CO)(Cc1ccccc1F)NCc1nc(C(F)F)no1.
What is the InChIKey of (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol?
The InChIKey is BTQGKLINSVRQPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-14(8-21,6-9-4-2-3-5-10(9)15)18-7-11-19-13(12(16)17)20-22-11/h2-5,12,18,21H,6-8H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol?
(2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol has a molecular weight of 315.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-(2-fluorophenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 164642633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).