2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C19H18F3N3O2 — CID 73389158

IUPAC2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC1CCCN1c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C19H18F3N3O2/c1-11-4-3-7-25(11)16-10-14(9-15-17(16)24-27-23-15)12-5-2-6-13(8-12)18(26)19(20,21)22/h2,5-6,8-11,18,26H,3-4,7H2,1H3
InChIKeyOFOFXGHXKDCKFP-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.47
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 73389158) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID73389158
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC1CCCN1c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C19H18F3N3O2/c1-11-4-3-7-25(11)16-10-14(9-15-17(16)24-27-23-15)12-5-2-6-13(8-12)18(26)19(20,21)22/h2,5-6,8-11,18,26H,3-4,7H2,1H3
InChIKeyOFOFXGHXKDCKFP-UHFFFAOYSA-N
XLogP4.47
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 73389158) is 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CC1CCCN1c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is OFOFXGHXKDCKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-11-4-3-7-25(11)16-10-14(9-15-17(16)24-27-23-15)12-5-2-6-13(8-12)18(26)19(20,21)22/h2,5-6,8-11,18,26H,3-4,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 377.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-(2-methylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 73389158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).