2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone

C15H16F2N2O3 — CID 139005169

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(F)(F)C(CO)C1
InChIInChI=1S/C15H16F2N2O3/c16-15(17)5-6-19(8-10(15)9-20)14(21)7-12-11-3-1-2-4-13(11)22-18-12/h1-4,10,20H,5-9H2
InChIKeyMTMDDMNWPKAHNA-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.85
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 139005169) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID139005169
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(F)(F)C(CO)C1
InChIInChI=1S/C15H16F2N2O3/c16-15(17)5-6-19(8-10(15)9-20)14(21)7-12-11-3-1-2-4-13(11)22-18-12/h1-4,10,20H,5-9H2
InChIKeyMTMDDMNWPKAHNA-UHFFFAOYSA-N
XLogP1.85
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 139005169) is 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCC(F)(F)C(CO)C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is MTMDDMNWPKAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c16-15(17)5-6-19(8-10(15)9-20)14(21)7-12-11-3-1-2-4-13(11)22-18-12/h1-4,10,20H,5-9H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 310.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 139005169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).