(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol

C15H15F3N4O2 — CID 94032409

IUPAC(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1[C@@](O)(CCNc1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O2/c1-22-9-8-19-12(22)14(23,15(16,17)18)6-7-20-13-21-10-4-2-3-5-11(10)24-13/h2-5,8-9,23H,6-7H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyXBYYZBRAGLOJCE-AWEZNQCLSA-N
MW340.31 g/mol
LogP2.81
Rot. Bonds5

About (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol

(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol (PubChem CID 94032409) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
PubChem CID94032409
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1[C@@](O)(CCNc1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O2/c1-22-9-8-19-12(22)14(23,15(16,17)18)6-7-20-13-21-10-4-2-3-5-11(10)24-13/h2-5,8-9,23H,6-7H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyXBYYZBRAGLOJCE-AWEZNQCLSA-N
XLogP2.81
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol?
The IUPAC name of (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol (CID 94032409) is (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol.
What is the SMILES notation for (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol?
The canonical SMILES for (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol is Cn1ccnc1[C@@](O)(CCNc1nc2ccccc2o1)C(F)(F)F.
What is the InChIKey of (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol?
The InChIKey is XBYYZBRAGLOJCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-22-9-8-19-12(22)14(23,15(16,17)18)6-7-20-13-21-10-4-2-3-5-11(10)24-13/h2-5,8-9,23H,6-7H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol?
(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol has a molecular weight of 340.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol is sourced from PubChem (CID 94032409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).